methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

C30H29NO4 — CID 10367314

IUPACmethyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2Cc2ccccc2)c(C)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C30H29NO4/c1-20-27(29(32)26-13-9-8-12-24(26)18-22-10-6-5-7-11-22)28(30(33)35-4)21(2)31(20)19-23-14-16-25(34-3)17-15-23/h5-17H,18-19H2,1-4H3
InChIKeyOFZNDYSZHOPDDM-UHFFFAOYSA-N
MW467.57 g/mol
LogP5.77
Rot. Bonds8

About methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate

methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 10367314) has the molecular formula C30H29NO4 and a molecular weight of 467.57 g/mol. Its IUPAC name is methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
PubChem CID10367314
Molecular FormulaC30H29NO4
Molecular Weight467.57 g/mol
Exact Mass467.21
IUPAC Namemethyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
SMILESCOC(=O)c1c(C(=O)c2ccccc2Cc2ccccc2)c(C)n(Cc2ccc(OC)cc2)c1C
InChIInChI=1S/C30H29NO4/c1-20-27(29(32)26-13-9-8-12-24(26)18-22-10-6-5-7-11-22)28(30(33)35-4)21(2)31(20)19-23-14-16-25(34-3)17-15-23/h5-17H,18-19H2,1-4H3
InChIKeyOFZNDYSZHOPDDM-UHFFFAOYSA-N
XLogP5.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.57
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[(4-methoxyphenyl)methyl]phenyl]-phenylmethanone
CID 14451235
methyl 4-(2-benzylbenzoyl)-2-(2-methoxy-2-oxoethyl)-5-methyl-1H-pyrrole-3-carboxylate
CID 11742009
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-benzylbenzoate
CID 2587645
4-[[(2-bromophenyl)methylamino]methyl]-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylic acid
CID 20957913
ethyl 4-benzoyl-1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 10451241
2-[2-[(4-methoxyphenyl)methyl]phenyl]acetic acid
CID 12743493
methyl 2-benzyl-4-methoxybenzoate
CID 166447478
methyl 1-benzyl-2-(4-methoxyphenyl)-5-(4-methylphenyl)pyrrole-3-carboxylate
CID 101437272
[2-(4-methoxyanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2334495
methyl 1-benzyl-5-[(4-methoxyphenyl)methyl]pyrazole-3-carboxylate
CID 145427559
methyl 1-benzyl-4-(4-bromophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 102498013
dimethyl 1-benzyl-2-methyl-5-(2-methyl-1-phenylprop-2-enyl)pyrrole-3,4-dicarboxylate
CID 102154790

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate (CID 10367314) is methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is COC(=O)c1c(C(=O)c2ccccc2Cc2ccccc2)c(C)n(Cc2ccc(OC)cc2)c1C.
What is the InChIKey of methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is OFZNDYSZHOPDDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29NO4/c1-20-27(29(32)26-13-9-8-12-24(26)18-22-10-6-5-7-11-22)28(30(33)35-4)21(2)31(20)19-23-14-16-25(34-3)17-15-23/h5-17H,18-19H2,1-4H3.
What are the key properties of methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate?
methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 467.57 g/mol, XLogP of 5.77, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-benzylbenzoyl)-1-[(4-methoxyphenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 10367314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).