1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde

C21H19NO3 — CID 142729861

IUPAC1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1cccc(CC(C(=O)c2ccccc2)n2cccc2C=O)c1
InChIInChI=1S/C21H19NO3/c1-25-19-11-5-7-16(13-19)14-20(22-12-6-10-18(22)15-23)21(24)17-8-3-2-4-9-17/h2-13,15,20H,14H2,1H3
InChIKeyUGHKAWOPQZAFEH-UHFFFAOYSA-N
MW333.39 g/mol
LogP3.98
Rot. Bonds7

About 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde

1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde (PubChem CID 142729861) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde
PubChem CID142729861
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde
SMILESCOc1cccc(CC(C(=O)c2ccccc2)n2cccc2C=O)c1
InChIInChI=1S/C21H19NO3/c1-25-19-11-5-7-16(13-19)14-20(22-12-6-10-18(22)15-23)21(24)17-8-3-2-4-9-17/h2-13,15,20H,14H2,1H3
InChIKeyUGHKAWOPQZAFEH-UHFFFAOYSA-N
XLogP3.98
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-(3-methoxyphenyl)-1-phenylpropan-1-one
CID 82185120
3-(3-methoxyphenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 82087126
2-[(3-methoxyphenyl)methoxy]-1-phenylpropan-1-one
CID 62030765
(2R)-3-(3-methoxyphenyl)-2-methylpropanoic acid
CID 42327175
2-[(3-methoxyphenyl)methyl]-3-pyrrol-1-ylpropanoic acid
CID 112513556
4-methoxy-2-[(3-methoxyphenyl)methyl]butanoic acid
CID 60793375
benzyl (2R)-2-hydroxy-3-(3-methoxyphenyl)propanoate
CID 54541379
3-[(3-methoxyphenyl)methyl]benzoic acid
CID 86242874
2,3-bis[(4-methoxyphenyl)methyl]-1,4-diphenylbutane-1,4-dione
CID 14434324
(2S)-2,3-bis(3-methoxyphenyl)propanoic acid
CID 42051269
(2S)-3-(3-methoxyphenyl)-2-methyl-1-(4-pyridin-2-ylphenyl)propan-1-one
CID 143032683
1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde?
The IUPAC name of 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde (CID 142729861) is 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde.
What is the SMILES notation for 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde?
The canonical SMILES for 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde is COc1cccc(CC(C(=O)c2ccccc2)n2cccc2C=O)c1.
What is the InChIKey of 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde?
The InChIKey is UGHKAWOPQZAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-25-19-11-5-7-16(13-19)14-20(22-12-6-10-18(22)15-23)21(24)17-8-3-2-4-9-17/h2-13,15,20H,14H2,1H3.
What are the key properties of 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde?
1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde has a molecular weight of 333.39 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3-methoxyphenyl)-1-oxo-1-phenylpropan-2-yl]pyrrole-2-carbaldehyde is sourced from PubChem (CID 142729861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).