5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde

C14H13NO3 — CID 82386506

IUPAC5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(C(=O)c2ccc(C=O)[nH]2)cc1C
InChIInChI=1S/C14H13NO3/c1-9-7-10(3-6-13(9)18-2)14(17)12-5-4-11(8-16)15-12/h3-8,15H,1-2H3
InChIKeyDXMHPXPVFQEIFQ-UHFFFAOYSA-N
MW243.26 g/mol
LogP2.38
Rot. Bonds4

About 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde

5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde (PubChem CID 82386506) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde
PubChem CID82386506
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde
SMILESCOc1ccc(C(=O)c2ccc(C=O)[nH]2)cc1C
InChIInChI=1S/C14H13NO3/c1-9-7-10(3-6-13(9)18-2)14(17)12-5-4-11(8-16)15-12/h3-8,15H,1-2H3
InChIKeyDXMHPXPVFQEIFQ-UHFFFAOYSA-N
XLogP2.38
TPSA59.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-(4-methoxy-3-methylbenzoyl)-1H-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-(4-methoxy-3-methylphenyl)-2-oxoacetaldehyde
CID 83529774
(4-hydroxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 70142361
(4-fluoro-3-methoxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 81283370
1-(4-methoxy-3-methylphenyl)prop-2-en-1-one
CID 12610098
(4-methoxy-3-methylphenyl)-(4-methylsulfanylphenyl)methanone
CID 79214841
(4-methoxy-3-methylphenyl)-thiophen-3-ylmethanone
CID 43463880
(4-cyclopropyloxyphenyl)-(4-methoxy-3-methylphenyl)methanone
CID 114518942
1-(4-methoxy-3-methylphenyl)-2,2-dimethylpropan-1-one
CID 15324535
(2-bromophenyl)-(4-methoxy-3-methylphenyl)methanone
CID 43379600
(3,4-dimethylphenyl)-(4-methoxy-3-methylphenyl)methanone;(4-methoxyphenyl)-(4-methylphenyl)methanone
CID 162090190
4-methoxy-3-methylbenzoyl cyanide
CID 116918931
2-bromo-1-(4-methoxy-3-methylphenyl)ethanone
CID 13440066

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The IUPAC name of 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde (CID 82386506) is 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde.
What is the SMILES notation for 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The canonical SMILES for 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde is COc1ccc(C(=O)c2ccc(C=O)[nH]2)cc1C.
What is the InChIKey of 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde?
The InChIKey is DXMHPXPVFQEIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO3/c1-9-7-10(3-6-13(9)18-2)14(17)12-5-4-11(8-16)15-12/h3-8,15H,1-2H3.
What are the key properties of 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde?
5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde has a molecular weight of 243.26 g/mol, XLogP of 2.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxy-3-methylbenzoyl)-1H-pyrrole-2-carbaldehyde is sourced from PubChem (CID 82386506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).