benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

C29H19ClN2O7 — CID 126187581

IUPACbenzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H19ClN2O7/c1-38-24-16-23(31-27(33)19-13-8-14-22(32(36)37)25(19)28(31)34)21(30)15-20(24)29(35)39-26(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,26H,1H3
InChIKeyAXCYCFIYQSLPGE-UHFFFAOYSA-N
MW542.93 g/mol
LogP6.00
Rot. Bonds7

About benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate

benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (PubChem CID 126187581) has the molecular formula C29H19ClN2O7 and a molecular weight of 542.93 g/mol. Its IUPAC name is benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.

Molecular Properties

Compound Namebenzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
PubChem CID126187581
Molecular FormulaC29H19ClN2O7
Molecular Weight542.93 g/mol
Exact Mass542.09
IUPAC Namebenzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
SMILESCOc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H19ClN2O7/c1-38-24-16-23(31-27(33)19-13-8-14-22(32(36)37)25(19)28(31)34)21(30)15-20(24)29(35)39-26(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,26H,1H3
InChIKeyAXCYCFIYQSLPGE-UHFFFAOYSA-N
XLogP6.00
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.93
LogP ≤ 56.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,4-dimethylphenyl)-2-oxoethyl] 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126187889
[(1R)-2-oxo-1,2-diphenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126181966
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126183842
[(1R)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 5-chloro-4-(1,3-dioxoisoindol-2-yl)-2-methoxybenzoate
CID 126183804
[(1S)-2-oxo-1,2-diphenylethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126189268
methyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 2853225
[2-(4-nitro-1,3-dioxoisoindol-2-yl)phenyl] acetate
CID 765591
[(1S)-1-(4-nitrophenyl)-2-oxo-2-phenylethyl] 4-methyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 126188495
2-(4-chloro-2-methylphenyl)-4-nitroisoindole-1,3-dione
CID 5110936
4-nitro-2-(2-phenoxyphenyl)isoindole-1,3-dione
CID 67646458
N-(4-chloro-2,5-dimethoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 55330124
[(2S)-1-oxo-1-phenylbutan-2-yl] 3-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
CID 1315910

Frequently Asked Questions

What is the IUPAC name of benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The IUPAC name of benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate (CID 126187581) is benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate.
What is the SMILES notation for benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The canonical SMILES for benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is COc1cc(N2C(=O)c3cccc([N+](=O)[O-])c3C2=O)c(Cl)cc1C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
The InChIKey is AXCYCFIYQSLPGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClN2O7/c1-38-24-16-23(31-27(33)19-13-8-14-22(32(36)37)25(19)28(31)34)21(30)15-20(24)29(35)39-26(17-9-4-2-5-10-17)18-11-6-3-7-12-18/h2-16,26H,1H3.
What are the key properties of benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate?
benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate has a molecular weight of 542.93 g/mol, XLogP of 6.00, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 5-chloro-2-methoxy-4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate is sourced from PubChem (CID 126187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).