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

C33H24ClN3O2 — CID 145149240

IUPAC1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
SMILESCn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3ccccc3)c2=O)nc2ccccc21
InChIInChI=1S/C33H24ClN3O2/c1-36-28-15-9-8-14-26(28)35-30(36)19-18-29(38)32-31(23-12-6-3-7-13-23)25-20-24(34)16-17-27(25)37(33(32)39)21-22-10-4-2-5-11-22/h2-20H,21H2,1H3/b19-18+
InChIKeyAWQKYSGXBMSJQC-VHEBQXMUSA-N
MW530.03 g/mol
LogP7.15
Rot. Bonds6

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

1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one (PubChem CID 145149240) has the molecular formula C33H24ClN3O2 and a molecular weight of 530.03 g/mol. Its IUPAC name is 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one.

Molecular Properties

Compound Name1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
PubChem CID145149240
Molecular FormulaC33H24ClN3O2
Molecular Weight530.03 g/mol
Exact Mass529.16
IUPAC Name1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one
SMILESCn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3ccccc3)c2=O)nc2ccccc21
InChIInChI=1S/C33H24ClN3O2/c1-36-28-15-9-8-14-26(28)35-30(36)19-18-29(38)32-31(23-12-6-3-7-13-23)25-20-24(34)16-17-27(25)37(33(32)39)21-22-10-4-2-5-11-22/h2-20H,21H2,1H3/b19-18+
InChIKeyAWQKYSGXBMSJQC-VHEBQXMUSA-N
XLogP7.15
TPSA56.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.03
LogP ≤ 57.15
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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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The IUPAC name of 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one (CID 145149240) is 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one.
What is the SMILES notation for 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The canonical SMILES for 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one is Cn1c(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3n(Cc3ccccc3)c2=O)nc2ccccc21.
What is the InChIKey of 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
The InChIKey is AWQKYSGXBMSJQC-VHEBQXMUSA-N. The full InChI is InChI=1S/C33H24ClN3O2/c1-36-28-15-9-8-14-26(28)35-30(36)19-18-29(38)32-31(23-12-6-3-7-13-23)25-20-24(34)16-17-27(25)37(33(32)39)21-22-10-4-2-5-11-22/h2-20H,21H2,1H3/b19-18+.
What are the key properties of 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one?
1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one has a molecular weight of 530.03 g/mol, XLogP of 7.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-chloro-3-[(E)-3-(1-methylbenzimidazol-2-yl)prop-2-enoyl]-4-phenylquinolin-2-one is sourced from PubChem (CID 145149240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).