[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate

C102H113ClN8O22 — CID 172917339

IUPAC[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2c(OC(C)=O)cccc21.CC(=O)O/N=C1\CCc2cc(C)c(C)cc21.CC(=O)O/N=C1\CCc2cc(Cl)ccc21.CC(=O)O/N=C1\CCc2ccc(C)cc21.COc1c(C)c(C)cc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1cc(C)cc2c1/C(=N/OC(C)=O)CC2
InChIInChI=1S/C14H17NO3.C13H13NO4.3C13H15NO3.C13H15NO2.C12H13NO2.C11H10ClNO2/c1-8-7-12-11(14(17-4)9(8)2)5-6-13(12)15-18-10(3)16;1-8(15)17-13-5-3-4-10-11(13)6-7-12(10)14-18-9(2)16;1-8-6-10-4-5-11(14-17-9(2)15)13(10)12(7-8)16-3;2*1-8-4-5-10-11(13(8)16-3)6-7-12(10)14-17-9(2)15;1-8-6-11-4-5-13(14-16-10(3)15)12(11)7-9(8)2;1-8-3-4-10-5-6-12(11(10)7-8)13-15-9(2)14;1-7(14)15-13-11-5-2-8-6-9(12)3-4-10(8)11/h7H,5-6H2,1-4H3;3-5H,6-7H2,1-2H3;6-7H,4-5H2,1-3H3;2*4-5H,6-7H2,1-3H3;6-7H,4-5H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-4,6H,2,5H2,1H3/b15-13+;14-12+;14-11+;2*14-12+;14-13+;13-12+;13-11+
InChIKeyKXOJUGHCNOKCQU-DSIJFYJISA-N
MW1838.51 g/mol
LogP18.28
Rot. Bonds13

About [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate

[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate (PubChem CID 172917339) has the molecular formula C102H113ClN8O22 and a molecular weight of 1838.51 g/mol. Its IUPAC name is [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate.

Molecular Properties

Compound Name[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
PubChem CID172917339
Molecular FormulaC102H113ClN8O22
Molecular Weight1838.51 g/mol
Exact Mass1836.77
IUPAC Name[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
SMILESCC(=O)O/N=C1\CCc2c(OC(C)=O)cccc21.CC(=O)O/N=C1\CCc2cc(C)c(C)cc21.CC(=O)O/N=C1\CCc2cc(Cl)ccc21.CC(=O)O/N=C1\CCc2ccc(C)cc21.COc1c(C)c(C)cc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1cc(C)cc2c1/C(=N/OC(C)=O)CC2
InChIInChI=1S/C14H17NO3.C13H13NO4.3C13H15NO3.C13H15NO2.C12H13NO2.C11H10ClNO2/c1-8-7-12-11(14(17-4)9(8)2)5-6-13(12)15-18-10(3)16;1-8(15)17-13-5-3-4-10-11(13)6-7-12(10)14-18-9(2)16;1-8-6-10-4-5-11(14-17-9(2)15)13(10)12(7-8)16-3;2*1-8-4-5-10-11(13(8)16-3)6-7-12(10)14-17-9(2)15;1-8-6-11-4-5-13(14-16-10(3)15)12(11)7-9(8)2;1-8-3-4-10-5-6-12(11(10)7-8)13-15-9(2)14;1-7(14)15-13-11-5-2-8-6-9(12)3-4-10(8)11/h7H,5-6H2,1-4H3;3-5H,6-7H2,1-2H3;6-7H,4-5H2,1-3H3;2*4-5H,6-7H2,1-3H3;6-7H,4-5H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-4,6H,2,5H2,1H3/b15-13+;14-12+;14-11+;2*14-12+;14-13+;13-12+;13-11+
InChIKeyKXOJUGHCNOKCQU-DSIJFYJISA-N
XLogP18.28
TPSA372.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds13
Heavy Atoms133
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001838.51
LogP ≤ 518.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate with MolForge

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Related Compounds

[(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate
CID 76738695
[(E)-(5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate
CID 58276078
[(5-methoxy-2,3-dihydroinden-1-ylidene)amino] 3,4,5-trimethoxybenzoate
CID 2876981
[(E)-(7-methyl-1-oxo-3,4-dihydrophenanthren-2-ylidene)amino] acetate
CID 58489988
(4-chloro-2-methoxyphenyl) acetate
CID 45073631
N-(5-chloro-2,3-dihydroinden-1-ylidene)hydroxylamine;methoxymethane
CID 174673437
[2-(2-acetyloxy-6-methylphenyl)-4-methylphenyl] acetate
CID 163467665
1-[2-(3,4-dimethoxy-2-methylphenyl)-5-methylphenyl]prop-2-en-1-one;5,13,14,15-tetramethyltricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaen-8-one
CID 159655476
(5-oxo-7,8-dihydro-6H-naphthalen-1-yl) acetate
CID 15503045
[(E)-2,3-dihydroinden-1-ylideneamino] N-(3-chlorophenyl)carbamate
CID 5404037
5-chloro-2-(2,3-dimethoxyphenyl)aniline
CID 82794309
2-(4-chloro-2-methoxyphenyl)-N-[(E)-(5-methoxy-2,3-dihydroinden-1-ylidene)amino]-4-methyl-1,3-thiazole-5-carboxamide
CID 89469810

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The IUPAC name of [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate (CID 172917339) is [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate.
What is the SMILES notation for [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The canonical SMILES for [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate is CC(=O)O/N=C1\CCc2c(OC(C)=O)cccc21.CC(=O)O/N=C1\CCc2cc(C)c(C)cc21.CC(=O)O/N=C1\CCc2cc(Cl)ccc21.CC(=O)O/N=C1\CCc2ccc(C)cc21.COc1c(C)c(C)cc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1c(C)ccc2c1CC/C2=N\OC(C)=O.COc1cc(C)cc2c1/C(=N/OC(C)=O)CC2.
What is the InChIKey of [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
The InChIKey is KXOJUGHCNOKCQU-DSIJFYJISA-N. The full InChI is InChI=1S/C14H17NO3.C13H13NO4.3C13H15NO3.C13H15NO2.C12H13NO2.C11H10ClNO2/c1-8-7-12-11(14(17-4)9(8)2)5-6-13(12)15-18-10(3)16;1-8(15)17-13-5-3-4-10-11(13)6-7-12(10)14-18-9(2)16;1-8-6-10-4-5-11(14-17-9(2)15)13(10)12(7-8)16-3;2*1-8-4-5-10-11(13(8)16-3)6-7-12(10)14-17-9(2)15;1-8-6-11-4-5-13(14-16-10(3)15)12(11)7-9(8)2;1-8-3-4-10-5-6-12(11(10)7-8)13-15-9(2)14;1-7(14)15-13-11-5-2-8-6-9(12)3-4-10(8)11/h7H,5-6H2,1-4H3;3-5H,6-7H2,1-2H3;6-7H,4-5H2,1-3H3;2*4-5H,6-7H2,1-3H3;6-7H,4-5H2,1-3H3;3-4,7H,5-6H2,1-2H3;3-4,6H,2,5H2,1H3/b15-13+;14-12+;14-11+;2*14-12+;14-13+;13-12+;13-11+.
What are the key properties of [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate?
[(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate has a molecular weight of 1838.51 g/mol, XLogP of 18.28, 13 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-acetyloxyimino-2,3-dihydroinden-4-yl] acetate;[(E)-(5-chloro-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(4-methoxy-5,6-dimethyl-2,3-dihydroinden-1-ylidene)amino] acetate;bis([(E)-(4-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate);[(E)-(7-methoxy-5-methyl-2,3-dihydroinden-1-ylidene)amino] acetate;[(E)-(6-methyl-2,3-dihydroinden-1-ylidene)amino] acetate is sourced from PubChem (CID 172917339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).