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

C24H18BrNO3 — CID 138964282

IUPACN-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide
SMILESO=C(/N=C(/C[C@@H]1Cc2ccccc2OC1=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H18BrNO3/c25-20-12-10-16(11-13-20)21(26-23(27)17-6-2-1-3-7-17)15-19-14-18-8-4-5-9-22(18)29-24(19)28/h1-13,19H,14-15H2/b26-21-/t19-/m0/s1
InChIKeyKQUFPBWUQKXZNX-KOAPHTDDSA-N
MW448.32 g/mol
LogP5.25
Rot. Bonds4

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

N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide (PubChem CID 138964282) has the molecular formula C24H18BrNO3 and a molecular weight of 448.32 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide
PubChem CID138964282
Molecular FormulaC24H18BrNO3
Molecular Weight448.32 g/mol
Exact Mass447.05
IUPAC NameN-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide
SMILESO=C(/N=C(/C[C@@H]1Cc2ccccc2OC1=O)c1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C24H18BrNO3/c25-20-12-10-16(11-13-20)21(26-23(27)17-6-2-1-3-7-17)15-19-14-18-8-4-5-9-22(18)29-24(19)28/h1-13,19H,14-15H2/b26-21-/t19-/m0/s1
InChIKeyKQUFPBWUQKXZNX-KOAPHTDDSA-N
XLogP5.25
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.32
LogP ≤ 55.25
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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Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide?
The IUPAC name of N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide (CID 138964282) is N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide.
What is the SMILES notation for N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide?
The canonical SMILES for N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide is O=C(/N=C(/C[C@@H]1Cc2ccccc2OC1=O)c1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide?
The InChIKey is KQUFPBWUQKXZNX-KOAPHTDDSA-N. The full InChI is InChI=1S/C24H18BrNO3/c25-20-12-10-16(11-13-20)21(26-23(27)17-6-2-1-3-7-17)15-19-14-18-8-4-5-9-22(18)29-24(19)28/h1-13,19H,14-15H2/b26-21-/t19-/m0/s1.
What are the key properties of N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide?
N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide has a molecular weight of 448.32 g/mol, XLogP of 5.25, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-bromophenyl)-2-[(3S)-2-oxo-3,4-dihydrochromen-3-yl]ethylidene]benzamide is sourced from PubChem (CID 138964282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).