6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one

C29H24ClN3O2 — CID 134247952

IUPAC6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
SMILESCCn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(CC)c2=O)nc2ccccc21
InChIInChI=1S/C29H24ClN3O2/c1-3-32-24-13-9-8-12-22(24)31-26(32)17-16-25(34)28-27(19-10-6-5-7-11-19)21-18-20(30)14-15-23(21)33(4-2)29(28)35/h5-18H,3-4H2,1-2H3/b17-16+
InChIKeyKELXJPJDZGCZKP-WUKNDPDISA-N
MW481.98 g/mol
LogP6.61
Rot. Bonds6

About 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one

6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one (PubChem CID 134247952) has the molecular formula C29H24ClN3O2 and a molecular weight of 481.98 g/mol. Its IUPAC name is 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one.

Molecular Properties

Compound Name6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
PubChem CID134247952
Molecular FormulaC29H24ClN3O2
Molecular Weight481.98 g/mol
Exact Mass481.16
IUPAC Name6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
SMILESCCn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(CC)c2=O)nc2ccccc21
InChIInChI=1S/C29H24ClN3O2/c1-3-32-24-13-9-8-12-22(24)31-26(32)17-16-25(34)28-27(19-10-6-5-7-11-19)21-18-20(30)14-15-23(21)33(4-2)29(28)35/h5-18H,3-4H2,1-2H3/b17-16+
InChIKeyKELXJPJDZGCZKP-WUKNDPDISA-N
XLogP6.61
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
CID 145149240
6-chloro-3-[3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 140843185
6-chloro-3-[3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
CID 140843156
6-chloro-3-[3-(furan-2-yl)prop-2-enoyl]-1-methyl-4-phenylquinolin-2-one
CID 3158329
methyl 2-(3-acetyl-6-chloro-2-oxo-4-phenylquinolin-1-yl)acetate
CID 139937850
1-ethyl-2-[(E)-2-(1-ethylbenzimidazol-2-yl)ethenyl]benzimidazole;dihydrate
CID 139069013
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-(4-ethoxyphenyl)prop-2-en-1-one
CID 44791570
3-[3-(1H-benzimidazol-2-yl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
CID 3259138
(E)-1-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-quinolin-4-ylprop-2-en-1-one
CID 47081868
4-chloro-1-ethyl-3-phenylquinolin-2-one
CID 139216417
1-ethyl-4-hydroxy-3-(3-naphthalen-2-ylprop-2-enoyl)quinolin-2-one
CID 54704797
1-(2-hydroxyethyl)-4-phenyl-3-[(E)-3-pyrimidin-5-ylprop-2-enoyl]quinolin-2-one
CID 134330276

Frequently Asked Questions

What is the IUPAC name of 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The IUPAC name of 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one (CID 134247952) is 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one.
What is the SMILES notation for 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The canonical SMILES for 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one is CCn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(CC)c2=O)nc2ccccc21.
What is the InChIKey of 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The InChIKey is KELXJPJDZGCZKP-WUKNDPDISA-N. The full InChI is InChI=1S/C29H24ClN3O2/c1-3-32-24-13-9-8-12-22(24)31-26(32)17-16-25(34)28-27(19-10-6-5-7-11-19)21-18-20(30)14-15-23(21)33(4-2)29(28)35/h5-18H,3-4H2,1-2H3/b17-16+.
What are the key properties of 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one has a molecular weight of 481.98 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-1-ethyl-3-[(E)-3-(1-ethylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one is sourced from PubChem (CID 134247952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).