1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile

C21H13FN2O2 — CID 134145032

IUPAC1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-17-5-1-14(2-6-17)13-24-18(12-23)7-8-19(24)15-3-9-20-16(11-15)4-10-21(25)26-20/h1-11H,13H2
InChIKeyVXATWIJYQKQZHY-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.32
Rot. Bonds3

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

1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (PubChem CID 134145032) has the molecular formula C21H13FN2O2 and a molecular weight of 344.35 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
PubChem CID134145032
Molecular FormulaC21H13FN2O2
Molecular Weight344.35 g/mol
Exact Mass344.10
IUPAC Name1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile
SMILESN#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc(F)cc1
InChIInChI=1S/C21H13FN2O2/c22-17-5-1-14(2-6-17)13-24-18(12-23)7-8-19(24)15-3-9-20-16(11-15)4-10-21(25)26-20/h1-11H,13H2
InChIKeyVXATWIJYQKQZHY-UHFFFAOYSA-N
XLogP4.32
TPSA58.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile (CID 134145032) is 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)n1Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
The InChIKey is VXATWIJYQKQZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13FN2O2/c22-17-5-1-14(2-6-17)13-24-18(12-23)7-8-19(24)15-3-9-20-16(11-15)4-10-21(25)26-20/h1-11H,13H2.
What are the key properties of 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile?
1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile has a molecular weight of 344.35 g/mol, XLogP of 4.32, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-5-(2-oxochromen-6-yl)pyrrole-2-carbonitrile is sourced from PubChem (CID 134145032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).