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

C47H30Cl2N6O4 — CID 145149184

IUPAC3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccccc1)c1c(-c2cccnc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccn2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H15ClN4O2.C23H15ClN2O2/c25-14-8-9-16-15(13-14)22(19-7-3-4-12-26-19)23(24(31)29-16)20(30)10-11-21-27-17-5-1-2-6-18(17)28-21;24-17-9-10-19-18(13-17)21(16-7-4-12-25-14-16)22(23(28)26-19)20(27)11-8-15-5-2-1-3-6-15/h1-13H,(H,27,28)(H,29,31);1-14H,(H,26,28)/b11-10+;11-8+
InChIKeyVQTODSXDSMGIRG-ANCIAKRCSA-N
MW813.70 g/mol
LogP10.16
Rot. Bonds8

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

3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one (PubChem CID 145149184) has the molecular formula C47H30Cl2N6O4 and a molecular weight of 813.70 g/mol. Its IUPAC name is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one
PubChem CID145149184
Molecular FormulaC47H30Cl2N6O4
Molecular Weight813.70 g/mol
Exact Mass812.17
IUPAC Name3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccccc1)c1c(-c2cccnc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccn2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H15ClN4O2.C23H15ClN2O2/c25-14-8-9-16-15(13-14)22(19-7-3-4-12-26-19)23(24(31)29-16)20(30)10-11-21-27-17-5-1-2-6-18(17)28-21;24-17-9-10-19-18(13-17)21(16-7-4-12-25-14-16)22(23(28)26-19)20(27)11-8-15-5-2-1-3-6-15/h1-13H,(H,27,28)(H,29,31);1-14H,(H,26,28)/b11-10+;11-8+
InChIKeyVQTODSXDSMGIRG-ANCIAKRCSA-N
XLogP10.16
TPSA154.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.70
LogP ≤ 510.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one with MolForge

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Related Compounds

3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
6-chloro-4-phenyl-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 3131553
6-chloro-3-[(E)-3-(5-chloro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247975
6-chloro-3-[(E)-3-(6-methoxy-1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 134247947
6-chloro-4-phenyl-3-(3-pyrazin-2-ylprop-2-enoyl)-1H-quinolin-2-one
CID 140843187
6-chloro-3-[3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 138107763
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethyl)-1H-quinolin-2-one
CID 140843151
6-chloro-3-[3-(2-chloroquinolin-3-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3272201
6-chloro-3-[3-(4-methoxyphenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 3123581
6-chloro-3-[3-(2-chlorophenyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 2879879
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-4-phenyl-6-(trifluoromethoxy)-1H-quinolin-2-one
CID 134247953
5-[6-chloro-2-oxo-3-(3-pyridin-2-ylprop-2-enoyl)-1H-quinolin-4-yl]pyridine-3-carbonitrile
CID 134247920

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one (CID 145149184) is 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one is O=C(/C=C/c1ccccc1)c1c(-c2cccnc2)c2cc(Cl)ccc2[nH]c1=O.O=C(/C=C/c1nc2ccccc2[nH]1)c1c(-c2ccccn2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one?
The InChIKey is VQTODSXDSMGIRG-ANCIAKRCSA-N. The full InChI is InChI=1S/C24H15ClN4O2.C23H15ClN2O2/c25-14-8-9-16-15(13-14)22(19-7-3-4-12-26-19)23(24(31)29-16)20(30)10-11-21-27-17-5-1-2-6-18(17)28-21;24-17-9-10-19-18(13-17)21(16-7-4-12-25-14-16)22(23(28)26-19)20(27)11-8-15-5-2-1-3-6-15/h1-13H,(H,27,28)(H,29,31);1-14H,(H,26,28)/b11-10+;11-8+.
What are the key properties of 3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one?
3-[(E)-3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one has a molecular weight of 813.70 g/mol, XLogP of 10.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-pyridin-2-yl-1H-quinolin-2-one;6-chloro-3-[(E)-3-phenylprop-2-enoyl]-4-pyridin-3-yl-1H-quinolin-2-one is sourced from PubChem (CID 145149184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).