1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide

C25H19NO3 — CID 20866211

IUPAC1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide
SMILESC=CCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19NO3/c1-2-17-26(19-13-7-4-8-14-19)24(27)23-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)25(28)29-23/h2-16H,1,17H2
InChIKeyFOISLJBDTZQIAQ-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.29
Rot. Bonds5

About 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide

1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide (PubChem CID 20866211) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide.

Molecular Properties

Compound Name1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide
PubChem CID20866211
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC Name1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide
SMILESC=CCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)c1ccccc1
InChIInChI=1S/C25H19NO3/c1-2-17-26(19-13-7-4-8-14-19)24(27)23-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)25(28)29-23/h2-16H,1,17H2
InChIKeyFOISLJBDTZQIAQ-UHFFFAOYSA-N
XLogP5.29
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide?
The IUPAC name of 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide (CID 20866211) is 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide.
What is the SMILES notation for 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide?
The canonical SMILES for 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide is C=CCN(C(=O)c1oc(=O)c2ccccc2c1-c1ccccc1)c1ccccc1.
What is the InChIKey of 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide?
The InChIKey is FOISLJBDTZQIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c1-2-17-26(19-13-7-4-8-14-19)24(27)23-22(18-11-5-3-6-12-18)20-15-9-10-16-21(20)25(28)29-23/h2-16H,1,17H2.
What are the key properties of 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide?
1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide has a molecular weight of 381.43 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-N,4-diphenyl-N-prop-2-enylisochromene-3-carboxamide is sourced from PubChem (CID 20866211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).