6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one

C24H13ClF4N2O3 — CID 134257237

IUPAC6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(OC(F)(F)F)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H13ClF4N2O3/c25-15-4-7-19-18(10-15)21(14-2-5-17(6-3-14)34-24(27,28)29)22(23(33)31-19)20(32)8-1-13-9-16(26)12-30-11-13/h1-12H,(H,31,33)/b8-1+
InChIKeyXCWSNUQFJOXFAH-UNXLUWIOSA-N
MW488.82 g/mol
LogP6.18
Rot. Bonds5

About 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one

6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one (PubChem CID 134257237) has the molecular formula C24H13ClF4N2O3 and a molecular weight of 488.82 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
PubChem CID134257237
Molecular FormulaC24H13ClF4N2O3
Molecular Weight488.82 g/mol
Exact Mass488.06
IUPAC Name6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(OC(F)(F)F)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H13ClF4N2O3/c25-15-4-7-19-18(10-15)21(14-2-5-17(6-3-14)34-24(27,28)29)22(23(33)31-19)20(32)8-1-13-9-16(26)12-30-11-13/h1-12H,(H,31,33)/b8-1+
InChIKeyXCWSNUQFJOXFAH-UNXLUWIOSA-N
XLogP6.18
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.82
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one (CID 134257237) is 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one is O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(OC(F)(F)F)cc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
The InChIKey is XCWSNUQFJOXFAH-UNXLUWIOSA-N. The full InChI is InChI=1S/C24H13ClF4N2O3/c25-15-4-7-19-18(10-15)21(14-2-5-17(6-3-14)34-24(27,28)29)22(23(33)31-19)20(32)8-1-13-9-16(26)12-30-11-13/h1-12H,(H,31,33)/b8-1+.
What are the key properties of 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one?
6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one has a molecular weight of 488.82 g/mol, XLogP of 6.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-4-[4-(trifluoromethoxy)phenyl]-1H-quinolin-2-one is sourced from PubChem (CID 134257237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).