benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

C30H23NO4 — CID 126188546

IUPACbenzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1C
InChIInChI=1S/C30H23NO4/c1-19-13-15-24(17-20(19)2)31-28(32)25-16-14-23(18-26(25)29(31)33)30(34)35-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18,27H,1-2H3
InChIKeyKFGWXRTYTHPLEW-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.05
Rot. Bonds5

About benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate

benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (PubChem CID 126188546) has the molecular formula C30H23NO4 and a molecular weight of 461.52 g/mol. Its IUPAC name is benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.

Molecular Properties

Compound Namebenzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
PubChem CID126188546
Molecular FormulaC30H23NO4
Molecular Weight461.52 g/mol
Exact Mass461.16
IUPAC Namebenzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
SMILESCc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1C
InChIInChI=1S/C30H23NO4/c1-19-13-15-24(17-20(19)2)31-28(32)25-16-14-23(18-26(25)29(31)33)30(34)35-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18,27H,1-2H3
InChIKeyKFGWXRTYTHPLEW-UHFFFAOYSA-N
XLogP6.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(1-oxo-1-phenylpropan-2-yl) 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2902217
[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 2-[3-[(1S)-2-(4-methylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126184956
[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethyl] 2-[2-[(1R)-2-(3,4-dimethylphenyl)-2-oxo-1-phenylethoxy]carbonylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 126185623
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823415
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274
propan-2-yl 4-[4-(1,3-dioxoisoindol-2-yl)phenyl]benzoate
CID 168517843
[(2R)-1-oxo-1-phenylpropan-2-yl] 2-(4-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009914
[(2S)-1-oxo-1-phenylpropan-2-yl] 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 1009909
(1-oxo-1-phenylpropan-2-yl) 2-(4-ethoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 3143241
methane;[1-(4-methylphenyl)-1-oxopropan-2-yl] 2-(3-chloro-4-methylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 159791787
2-(3,4-dimethylphenyl)-1,3-dioxo-N-pyridin-2-ylisoindole-5-carboxamide
CID 2834960
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The IUPAC name of benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate (CID 126188546) is benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate.
What is the SMILES notation for benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The canonical SMILES for benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is Cc1ccc(N2C(=O)c3ccc(C(=O)OC(c4ccccc4)c4ccccc4)cc3C2=O)cc1C.
What is the InChIKey of benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
The InChIKey is KFGWXRTYTHPLEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23NO4/c1-19-13-15-24(17-20(19)2)31-28(32)25-16-14-23(18-26(25)29(31)33)30(34)35-27(21-9-5-3-6-10-21)22-11-7-4-8-12-22/h3-18,27H,1-2H3.
What are the key properties of benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate?
benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate has a molecular weight of 461.52 g/mol, XLogP of 6.05, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-(3,4-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate is sourced from PubChem (CID 126188546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).