(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate

C23H23NO3 — CID 23331820

IUPAC(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
SMILESCc1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23NO3/c1-15-10-12-20(13-11-15)27-23(26)18(4)24-16(2)14-21(17(24)3)22(25)19-8-6-5-7-9-19/h5-14,18H,1-4H3
InChIKeyKCVKXCKWYBECGP-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.81
Rot. Bonds5

About (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate

(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate (PubChem CID 23331820) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate.

Molecular Properties

Compound Name(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
PubChem CID23331820
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate
SMILESCc1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23NO3/c1-15-10-12-20(13-11-15)27-23(26)18(4)24-16(2)14-21(17(24)3)22(25)19-8-6-5-7-9-19/h5-14,18H,1-4H3
InChIKeyKCVKXCKWYBECGP-UHFFFAOYSA-N
XLogP4.81
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoyloxy]benzoate
CID 23331815
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-4-methylpentyl] acetate
CID 54148191
(4-benzoylphenyl) (2S)-2-amino-3-methylbutanoate
CID 11022873
[2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)-1-phenylpropyl] acetate
CID 23331771
4-benzoyl-6-(4-methylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586588
2-benzoyl-5-(4-methylbenzoyl)terephthalic acid
CID 23586512
N-(2-benzoyl-5-methoxyphenyl)-4-methylbenzamide
CID 139696912
(5-methyl-2-propan-2-ylphenyl)-phenylmethanone
CID 617254
formaldehyde;(4-methylphenyl) benzoate
CID 143467602
(4-methylphenyl) hydrogen carbonate
CID 19016637
diphenylmethanone;(4-methylphenyl)-phenylmethanone
CID 69336781
2,3-bis[(4-methylphenoxy)carbonyl]butanedioic acid
CID 59543954

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate?
The IUPAC name of (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate (CID 23331820) is (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate.
What is the SMILES notation for (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate?
The canonical SMILES for (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate is Cc1ccc(OC(=O)C(C)n2c(C)cc(C(=O)c3ccccc3)c2C)cc1.
What is the InChIKey of (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate?
The InChIKey is KCVKXCKWYBECGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-15-10-12-20(13-11-15)27-23(26)18(4)24-16(2)14-21(17(24)3)22(25)19-8-6-5-7-9-19/h5-14,18H,1-4H3.
What are the key properties of (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate?
(4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate has a molecular weight of 361.44 g/mol, XLogP of 4.81, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl) 2-(3-benzoyl-2,5-dimethylpyrrol-1-yl)propanoate is sourced from PubChem (CID 23331820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).