[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate

C36H24Cl2N2O8 — CID 20645318

IUPAC[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cc2c(cc1C)N=c1c(Cl)c3c(c(Cl)c1O2)=Nc1cc(C)c(OC(=O)c2ccccc2OC)cc1O3
InChIInChI=1S/C36H24Cl2N2O8/c1-17-13-21-27(15-25(17)47-35(41)19-9-5-7-11-23(19)43-3)45-33-30(38)32-34(29(37)31(33)39-21)46-28-16-26(18(2)14-22(28)40-32)48-36(42)20-10-6-8-12-24(20)44-4/h5-16H,1-4H3
InChIKeyVWUZGEITIQEISP-UHFFFAOYSA-N
MW683.50 g/mol
LogP8.18
Rot. Bonds6

About [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate

[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate (PubChem CID 20645318) has the molecular formula C36H24Cl2N2O8 and a molecular weight of 683.50 g/mol. Its IUPAC name is [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate
PubChem CID20645318
Molecular FormulaC36H24Cl2N2O8
Molecular Weight683.50 g/mol
Exact Mass682.09
IUPAC Name[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)Oc1cc2c(cc1C)N=c1c(Cl)c3c(c(Cl)c1O2)=Nc1cc(C)c(OC(=O)c2ccccc2OC)cc1O3
InChIInChI=1S/C36H24Cl2N2O8/c1-17-13-21-27(15-25(17)47-35(41)19-9-5-7-11-23(19)43-3)45-33-30(38)32-34(29(37)31(33)39-21)46-28-16-26(18(2)14-22(28)40-32)48-36(42)20-10-6-8-12-24(20)44-4/h5-16H,1-4H3
InChIKeyVWUZGEITIQEISP-UHFFFAOYSA-N
XLogP8.18
TPSA114.24 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.50
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate with MolForge

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Related Compounds

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CID 2366254
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(2-fluorophenyl) 2-methoxybenzoate
CID 91714946
(2-methoxycarbonylphenyl) 2,4-dichlorobenzoate
CID 837741
(2-chloro-4-fluorophenyl)-(2-methoxyphenyl)methanone
CID 62946338
(2-methyl-1,3-benzoxazol-6-yl) 2-methoxybenzoate
CID 110494411
[4-[(E)-[2-(2-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methylbenzoate
CID 2179555
ethane;methyl 2-methoxybenzoate
CID 178037044
[(E)-[amino-(2-chloro-4,6-dimethyl-3-pyridinyl)methylidene]amino] 2-methoxybenzoate
CID 6324379
[2-[(Z)-(6-methoxy-3-oxo-1-benzofuran-2-ylidene)methyl]phenyl] 2-methylbenzoate
CID 18835885
(2,3-dichloro-4-methoxyphenyl)-(2-methoxyphenyl)methanone
CID 14012570
[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] 2-methoxybenzoate
CID 4691737

Frequently Asked Questions

What is the IUPAC name of [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate?
The IUPAC name of [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate (CID 20645318) is [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate.
What is the SMILES notation for [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate?
The canonical SMILES for [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate is COc1ccccc1C(=O)Oc1cc2c(cc1C)N=c1c(Cl)c3c(c(Cl)c1O2)=Nc1cc(C)c(OC(=O)c2ccccc2OC)cc1O3.
What is the InChIKey of [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate?
The InChIKey is VWUZGEITIQEISP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24Cl2N2O8/c1-17-13-21-27(15-25(17)47-35(41)19-9-5-7-11-23(19)43-3)45-33-30(38)32-34(29(37)31(33)39-21)46-28-16-26(18(2)14-22(28)40-32)48-36(42)20-10-6-8-12-24(20)44-4/h5-16H,1-4H3.
What are the key properties of [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate?
[6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate has a molecular weight of 683.50 g/mol, XLogP of 8.18, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [6,13-dichloro-3-(2-methoxybenzoyl)oxy-2,9-dimethyl-[1,4]benzoxazino[2,3-b]phenoxazin-10-yl] 2-methoxybenzoate is sourced from PubChem (CID 20645318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).