6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one

C29H19ClF3NOS — CID 118329951

IUPAC6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-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)c3cccs3)ccc2[nH]1
InChIInChI=1S/C29H19ClF3NOS/c30-23-12-7-19(8-13-23)28(26-2-1-15-36-26)21-9-14-25-24(16-21)20(17-27(35)34-25)6-3-18-4-10-22(11-5-18)29(31,32)33/h1-17,28H,(H,34,35)/b6-3+
InChIKeyYMAQRDXKWMRZGZ-ZZXKWVIFSA-N
MW521.99 g/mol
LogP8.61
Rot. Bonds5

About 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one

6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one (PubChem CID 118329951) has the molecular formula C29H19ClF3NOS and a molecular weight of 521.99 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one
PubChem CID118329951
Molecular FormulaC29H19ClF3NOS
Molecular Weight521.99 g/mol
Exact Mass521.08
IUPAC Name6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-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)c3cccs3)ccc2[nH]1
InChIInChI=1S/C29H19ClF3NOS/c30-23-12-7-19(8-13-23)28(26-2-1-15-36-26)21-9-14-25-24(16-21)20(17-27(35)34-25)6-3-18-4-10-22(11-5-18)29(31,32)33/h1-17,28H,(H,34,35)/b6-3+
InChIKeyYMAQRDXKWMRZGZ-ZZXKWVIFSA-N
XLogP8.61
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.99
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The IUPAC name of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one (CID 118329951) is 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-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)c3cccs3)ccc2[nH]1.
What is the InChIKey of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
The InChIKey is YMAQRDXKWMRZGZ-ZZXKWVIFSA-N. The full InChI is InChI=1S/C29H19ClF3NOS/c30-23-12-7-19(8-13-23)28(26-2-1-15-36-26)21-9-14-25-24(16-21)20(17-27(35)34-25)6-3-18-4-10-22(11-5-18)29(31,32)33/h1-17,28H,(H,34,35)/b6-3+.
What are the key properties of 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one?
6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one has a molecular weight of 521.99 g/mol, XLogP of 8.61, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)-thiophen-2-ylmethyl]-4-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]-1H-quinolin-2-one is sourced from PubChem (CID 118329951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).