1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile

C24H17N3O3 — CID 134141921

IUPAC1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H17N3O3/c1-15-9-24(28)30-23-11-22(29-2)20(10-19(15)23)21-8-7-18(13-26)27(21)14-17-5-3-16(12-25)4-6-17/h3-11H,14H2,1-2H3
InChIKeySDJZATPJKQQABN-UHFFFAOYSA-N
MW395.42 g/mol
LogP4.37
Rot. Bonds4

About 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile

1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134141921) has the molecular formula C24H17N3O3 and a molecular weight of 395.42 g/mol. Its IUPAC name is 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134141921
Molecular FormulaC24H17N3O3
Molecular Weight395.42 g/mol
Exact Mass395.13
IUPAC Name1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESCOc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccc(C#N)cc1
InChIInChI=1S/C24H17N3O3/c1-15-9-24(28)30-23-11-22(29-2)20(10-19(15)23)21-8-7-18(13-26)27(21)14-17-5-3-16(12-25)4-6-17/h3-11H,14H2,1-2H3
InChIKeySDJZATPJKQQABN-UHFFFAOYSA-N
XLogP4.37
TPSA91.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134141921) is 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is COc1cc2oc(=O)cc(C)c2cc1-c1ccc(C#N)n1Cc1ccc(C#N)cc1.
What is the InChIKey of 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is SDJZATPJKQQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N3O3/c1-15-9-24(28)30-23-11-22(29-2)20(10-19(15)23)21-8-7-18(13-26)27(21)14-17-5-3-16(12-25)4-6-17/h3-11H,14H2,1-2H3.
What are the key properties of 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 395.42 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-cyanophenyl)methyl]-5-(7-methoxy-4-methyl-2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134141921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).