N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide

C26H23NO3 — CID 138964357

IUPACN-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide
SMILESCc1ccc(/C(C[C@@H]2Cc3cc(C)ccc3OC2=O)=N\C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-17-8-11-19(12-9-17)23(27-25(28)20-6-4-3-5-7-20)16-22-15-21-14-18(2)10-13-24(21)30-26(22)29/h3-14,22H,15-16H2,1-2H3/b27-23-/t22-/m0/s1
InChIKeyCCINOGKCFMPKSK-PCRNYRQLSA-N
MW397.47 g/mol
LogP5.10
Rot. Bonds4

About N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide

N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide (PubChem CID 138964357) has the molecular formula C26H23NO3 and a molecular weight of 397.47 g/mol. Its IUPAC name is N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide.

Molecular Properties

Compound NameN-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide
PubChem CID138964357
Molecular FormulaC26H23NO3
Molecular Weight397.47 g/mol
Exact Mass397.17
IUPAC NameN-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide
SMILESCc1ccc(/C(C[C@@H]2Cc3cc(C)ccc3OC2=O)=N\C(=O)c2ccccc2)cc1
InChIInChI=1S/C26H23NO3/c1-17-8-11-19(12-9-17)23(27-25(28)20-6-4-3-5-7-20)16-22-15-21-14-18(2)10-13-24(21)30-26(22)29/h3-14,22H,15-16H2,1-2H3/b27-23-/t22-/m0/s1
InChIKeyCCINOGKCFMPKSK-PCRNYRQLSA-N
XLogP5.10
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

3-(8-Methyl-3-oxo-1,2-dihydrobenzo[f]chromen-1-yl)benzamide
CID 24805828
3-Oxo-1-phenyl-1,2-dihydrobenzo[f]chromene-8-carboxamide
CID 24806027
[2,6-Dimethyl-4-(3-methyl-4-oxophthalazin-1-yl)phenyl] 4-methylbenzoate
CID 2800801
6-Cyclohexyl-2-(4-methoxyphenyl)-1,3-benzoxazin-4-one
CID 134869486
N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide
CID 138964282
3-(3,3,7-trimethyl-4H-isoquinolin-1-yl)chromen-2-one
CID 1081486
3-methoxy-N-(6-methoxy-2-oxo-4H-chromen-3-ylidene)benzamide
CID 145916754
2-(4-Phenylphenyl)-1,3-benzoxazin-4-one
CID 22887878
6-(4,4-Dimethyl-2,3-dihydrochromen-6-yl)naphthalene-2-carbonyl isocyanate
CID 57047723
Methyl 4-(6-methyl-4-oxo-1,3-benzoxazin-2-yl)benzoate
CID 58209979
phenyl 4-[2-[(E)-2-(4-methoxyphenyl)ethenyl]-3H-pyrrol-5-yl]benzoate
CID 58211929
Methyl 4-(4-oxobenzo[g][1,3]benzoxazin-2-yl)benzoate
CID 59615013

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide?
The IUPAC name of N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide (CID 138964357) is N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide.
What is the SMILES notation for N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide?
The canonical SMILES for N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide is Cc1ccc(/C(C[C@@H]2Cc3cc(C)ccc3OC2=O)=N\C(=O)c2ccccc2)cc1.
What is the InChIKey of N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide?
The InChIKey is CCINOGKCFMPKSK-PCRNYRQLSA-N. The full InChI is InChI=1S/C26H23NO3/c1-17-8-11-19(12-9-17)23(27-25(28)20-6-4-3-5-7-20)16-22-15-21-14-18(2)10-13-24(21)30-26(22)29/h3-14,22H,15-16H2,1-2H3/b27-23-/t22-/m0/s1.
What are the key properties of N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide?
N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide has a molecular weight of 397.47 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-6-methyl-2-oxo-3,4-dihydrochromen-3-yl]-1-(4-methylphenyl)ethylidene]benzamide is sourced from PubChem (CID 138964357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).