[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate

C57H56N4O9 — CID 172951591

IUPAC[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate
SMILESCCn1c2ccc(/C(C)=N\OC(C)=O)cc2c2ccc(C(=O)c3ccc(OCC4COC(C)(C)O4)cc3C)cc21.CCn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
InChIInChI=1S/C32H34N2O6.C25H22N2O3/c1-7-34-29-13-9-22(20(3)33-40-21(4)35)15-28(29)27-11-8-23(16-30(27)34)31(36)26-12-10-24(14-19(26)2)37-17-25-18-38-32(5,6)39-25;1-4-27-23-12-10-19(16(2)26-30-17(3)28)14-21(23)22-15-20(11-13-24(22)27)25(29)18-8-6-5-7-9-18/h8-16,25H,7,17-18H2,1-6H3;5-15H,4H2,1-3H3/b33-20-;26-16+
InChIKeyYZGDRHLOLAWQBV-PYYKXITASA-N
MW941.09 g/mol
LogP11.50
Rot. Bonds13

About [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate

[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate (PubChem CID 172951591) has the molecular formula C57H56N4O9 and a molecular weight of 941.09 g/mol. Its IUPAC name is [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate.

Molecular Properties

Compound Name[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate
PubChem CID172951591
Molecular FormulaC57H56N4O9
Molecular Weight941.09 g/mol
Exact Mass940.40
IUPAC Name[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate
SMILESCCn1c2ccc(/C(C)=N\OC(C)=O)cc2c2ccc(C(=O)c3ccc(OCC4COC(C)(C)O4)cc3C)cc21.CCn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(C)=N/OC(C)=O)ccc21
InChIInChI=1S/C32H34N2O6.C25H22N2O3/c1-7-34-29-13-9-22(20(3)33-40-21(4)35)15-28(29)27-11-8-23(16-30(27)34)31(36)26-12-10-24(14-19(26)2)37-17-25-18-38-32(5,6)39-25;1-4-27-23-12-10-19(16(2)26-30-17(3)28)14-21(23)22-15-20(11-13-24(22)27)25(29)18-8-6-5-7-9-18/h8-16,25H,7,17-18H2,1-6H3;5-15H,4H2,1-3H3/b33-20-;26-16+
InChIKeyYZGDRHLOLAWQBV-PYYKXITASA-N
XLogP11.50
TPSA149.01 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500941.09
LogP ≤ 511.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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'}

Analyze [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate with MolForge

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Related Compounds

[(E)-[[4-(1-chloropropan-2-yloxy)-2-methylphenyl]-(9-ethenylcarbazol-3-yl)methylidene]amino] benzoate;[(E)-1-[6-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate;[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-phenylmethylidene]amino] acetate;[(E)-[(9-ethyl-6-nitrocarbazol-3-yl)-[4-(1-methoxypropan-2-yloxy)-2-methylphenyl]methylidene]amino] benzoate;[(E)-[1-[6-(2-methylbenzoyl)-9-propylcarbazol-2-yl]-1-oxopropan-2-ylidene]amino] acetate;[(Z)-[phenyl-(9-propylcarbazol-3-yl)methylidene]amino] benzoate
CID 172985010
ethane;[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] acetate
CID 144561442
(9-ethylcarbazol-3-yl)-[2-methyl-4-(oxolan-2-ylmethoxy)phenyl]methanone
CID 154001612
[(Z)-1-[6-(2,4-dimethylbenzoyl)-9-ethylcarbazol-3-yl]ethylideneamino] acetate
CID 91545614
[(E)-1-[9-ethyl-6-[(2-methylphenyl)methyl]carbazol-3-yl]ethylideneamino] acetate
CID 87235577
[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]phenyl]-(4-hydroxyphenyl)methanone
CID 90480248
[[3-[4-[4-[6-[N-acetyloxy-C-(2-cyclobutylethyl)carbonimidoyl]-9-ethylcarbazole-3-carbonyl]-3-methylphenyl]cyclohexyl]-1-[7-[4-[3-acetyloxyimino-3-(9-ethylcarbazol-3-yl)propyl]cyclohexyl]-9-ethylcarbazol-3-yl]propylidene]amino] benzoate
CID 123301660
[(E)-1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 4-azabicyclo[5.1.0]octane-4-carboxylate
CID 172917665
[1-(6-benzoyl-9-ethylcarbazol-3-yl)octa-2,4,6-triynylideneamino] acetate
CID 59148525
[(E)-[[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-(4-nitrophenyl)methylidene]amino] acetate
CID 134392058
[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]ethylideneamino] 2-methyl-2-morpholin-4-ylpropanoate
CID 123404733
[(Z)-[1-[9-ethyl-6-(2-methylbenzoyl)carbazol-3-yl]-3-(3-methylcyclopentyl)propylidene]amino] acetate
CID 172921191

Frequently Asked Questions

What is the IUPAC name of [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate?
The IUPAC name of [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate (CID 172951591) is [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate.
What is the SMILES notation for [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate?
The canonical SMILES for [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate is CCn1c2ccc(/C(C)=N\OC(C)=O)cc2c2ccc(C(=O)c3ccc(OCC4COC(C)(C)O4)cc3C)cc21.CCn1c2ccc(C(=O)c3ccccc3)cc2c2cc(/C(C)=N/OC(C)=O)ccc21.
What is the InChIKey of [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate?
The InChIKey is YZGDRHLOLAWQBV-PYYKXITASA-N. The full InChI is InChI=1S/C32H34N2O6.C25H22N2O3/c1-7-34-29-13-9-22(20(3)33-40-21(4)35)15-28(29)27-11-8-23(16-30(27)34)31(36)26-12-10-24(14-19(26)2)37-17-25-18-38-32(5,6)39-25;1-4-27-23-12-10-19(16(2)26-30-17(3)28)14-21(23)22-15-20(11-13-24(22)27)25(29)18-8-6-5-7-9-18/h8-16,25H,7,17-18H2,1-6H3;5-15H,4H2,1-3H3/b33-20-;26-16+.
What are the key properties of [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate?
[(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate has a molecular weight of 941.09 g/mol, XLogP of 11.50, 13 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(6-benzoyl-9-ethylcarbazol-3-yl)ethylideneamino] acetate;[(Z)-1-[7-[4-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-methylbenzoyl]-9-ethylcarbazol-3-yl]ethylideneamino] acetate is sourced from PubChem (CID 172951591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).