3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one

C25H16ClN3O2 — CID 5343381

IUPAC3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31)/b13-12+
InChIKeySBOKKVUBLNZTCT-OUKQBFOZSA-N
MW425.88 g/mol
LogP5.62
Rot. Bonds4

About 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one

3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 5343381) has the molecular formula C25H16ClN3O2 and a molecular weight of 425.88 g/mol. Its IUPAC name is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID5343381
Molecular FormulaC25H16ClN3O2
Molecular Weight425.88 g/mol
Exact Mass425.09
IUPAC Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31)/b13-12+
InChIKeySBOKKVUBLNZTCT-OUKQBFOZSA-N
XLogP5.62
TPSA78.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.88
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 5343381) is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is SBOKKVUBLNZTCT-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H16ClN3O2/c26-16-10-11-18-17(14-16)23(15-6-2-1-3-7-15)24(25(31)29-18)21(30)12-13-22-27-19-8-4-5-9-20(19)28-22/h1-14H,(H,27,28)(H,29,31)/b13-12+.
What are the key properties of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 425.88 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 5343381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).