6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one

C28H18Cl2FNOS — CID 118324090

IUPAC6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2cccc(F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)s3)ccc2[nH]1
InChIInChI=1S/C28H18Cl2FNOS/c29-21-9-6-18(7-10-21)28(25-12-13-26(30)34-25)20-8-11-24-23(15-20)19(16-27(33)32-24)5-4-17-2-1-3-22(31)14-17/h1-16,28H,(H,32,33)/b5-4+
InChIKeyLHLOYQDXJINIST-SNAWJCMRSA-N
MW506.43 g/mol
LogP8.39
Rot. Bonds5

About 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one

6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one (PubChem CID 118324090) has the molecular formula C28H18Cl2FNOS and a molecular weight of 506.43 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one
PubChem CID118324090
Molecular FormulaC28H18Cl2FNOS
Molecular Weight506.43 g/mol
Exact Mass505.05
IUPAC Name6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2cccc(F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)s3)ccc2[nH]1
InChIInChI=1S/C28H18Cl2FNOS/c29-21-9-6-18(7-10-21)28(25-12-13-26(30)34-25)20-8-11-24-23(15-20)19(16-27(33)32-24)5-4-17-2-1-3-22(31)14-17/h1-16,28H,(H,32,33)/b5-4+
InChIKeyLHLOYQDXJINIST-SNAWJCMRSA-N
XLogP8.39
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.43
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one (CID 118324090) is 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one is O=c1cc(/C=C/c2cccc(F)c2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)s3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one?
The InChIKey is LHLOYQDXJINIST-SNAWJCMRSA-N. The full InChI is InChI=1S/C28H18Cl2FNOS/c29-21-9-6-18(7-10-21)28(25-12-13-26(30)34-25)20-8-11-24-23(15-20)19(16-27(33)32-24)5-4-17-2-1-3-22(31)14-17/h1-16,28H,(H,32,33)/b5-4+.
What are the key properties of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one has a molecular weight of 506.43 g/mol, XLogP of 8.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-(3-fluorophenyl)ethenyl]-1H-quinolin-2-one is sourced from PubChem (CID 118324090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).