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

C29H18Cl2F3NOS — CID 118329955

IUPAC6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)s3)ccc2[nH]1
InChIInChI=1S/C29H18Cl2F3NOS/c30-22-10-5-18(6-11-22)28(25-13-14-26(31)37-25)20-7-12-24-23(15-20)19(16-27(36)35-24)4-1-17-2-8-21(9-3-17)29(32,33)34/h1-16,28H,(H,35,36)/b4-1+
InChIKeyWYNGERXNJPGMMZ-DAFODLJHSA-N
MW556.44 g/mol
LogP9.27
Rot. Bonds5

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

6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one (PubChem CID 118329955) has the molecular formula C29H18Cl2F3NOS and a molecular weight of 556.44 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
PubChem CID118329955
Molecular FormulaC29H18Cl2F3NOS
Molecular Weight556.44 g/mol
Exact Mass555.04
IUPAC Name6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
SMILESO=c1cc(/C=C/c2ccc(C(F)(F)F)cc2)c2cc(C(c3ccc(Cl)cc3)c3ccc(Cl)s3)ccc2[nH]1
InChIInChI=1S/C29H18Cl2F3NOS/c30-22-10-5-18(6-11-22)28(25-13-14-26(31)37-25)20-7-12-24-23(15-20)19(16-27(36)35-24)4-1-17-2-8-21(9-3-17)29(32,33)34/h1-16,28H,(H,35,36)/b4-1+
InChIKeyWYNGERXNJPGMMZ-DAFODLJHSA-N
XLogP9.27
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.44
LogP ≤ 59.27
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-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one (CID 118329955) is 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one is O=c1cc(/C=C/c2ccc(C(F)(F)F)cc2)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-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The InChIKey is WYNGERXNJPGMMZ-DAFODLJHSA-N. The full InChI is InChI=1S/C29H18Cl2F3NOS/c30-22-10-5-18(6-11-22)28(25-13-14-26(31)37-25)20-7-12-24-23(15-20)19(16-27(36)35-24)4-1-17-2-8-21(9-3-17)29(32,33)34/h1-16,28H,(H,35,36)/b4-1+.
What are the key properties of 6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-(5-chlorothiophen-2-yl)methyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one has a molecular weight of 556.44 g/mol, XLogP of 9.27, 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-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one is sourced from PubChem (CID 118329955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).