N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide

C25H19NO3 — CID 164629174

IUPACN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide
SMILESC=CCc1c(-c2cccc(NC(=O)c3ccccc3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C25H19NO3/c1-2-9-21-20-14-6-7-15-22(20)25(28)29-23(21)18-12-8-13-19(16-18)26-24(27)17-10-4-3-5-11-17/h2-8,10-16H,1,9H2,(H,26,27)
InChIKeyUZROEXTUCKFNMV-UHFFFAOYSA-N
MW381.43 g/mol
LogP5.44
Rot. Bonds5

About N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide

N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide (PubChem CID 164629174) has the molecular formula C25H19NO3 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide.

Molecular Properties

Compound NameN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide
PubChem CID164629174
Molecular FormulaC25H19NO3
Molecular Weight381.43 g/mol
Exact Mass381.14
IUPAC NameN-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide
SMILESC=CCc1c(-c2cccc(NC(=O)c3ccccc3)c2)oc(=O)c2ccccc12
InChIInChI=1S/C25H19NO3/c1-2-9-21-20-14-6-7-15-22(20)25(28)29-23(21)18-12-8-13-19(16-18)26-24(27)17-10-4-3-5-11-17/h2-8,10-16H,1,9H2,(H,26,27)
InChIKeyUZROEXTUCKFNMV-UHFFFAOYSA-N
XLogP5.44
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 55.44
H-Bond Donors ≤ 51
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 N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide?
The IUPAC name of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide (CID 164629174) is N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide.
What is the SMILES notation for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide?
The canonical SMILES for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide is C=CCc1c(-c2cccc(NC(=O)c3ccccc3)c2)oc(=O)c2ccccc12.
What is the InChIKey of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide?
The InChIKey is UZROEXTUCKFNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19NO3/c1-2-9-21-20-14-6-7-15-22(20)25(28)29-23(21)18-12-8-13-19(16-18)26-24(27)17-10-4-3-5-11-17/h2-8,10-16H,1,9H2,(H,26,27).
What are the key properties of N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide?
N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide has a molecular weight of 381.43 g/mol, XLogP of 5.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-oxo-4-prop-2-enylisochromen-3-yl)phenyl]benzamide is sourced from PubChem (CID 164629174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).