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

C23H13BrClFN2O2 — CID 134253193

IUPAC4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H13BrClFN2O2/c24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h1-12H,(H,28,30)/b8-1+
InChIKeyRNZFRFVRMOLJCZ-UNXLUWIOSA-N
MW483.72 g/mol
LogP6.04
Rot. Bonds4

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

4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one (PubChem CID 134253193) has the molecular formula C23H13BrClFN2O2 and a molecular weight of 483.72 g/mol. Its IUPAC name is 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
PubChem CID134253193
Molecular FormulaC23H13BrClFN2O2
Molecular Weight483.72 g/mol
Exact Mass481.98
IUPAC Name4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one
SMILESO=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H13BrClFN2O2/c24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h1-12H,(H,28,30)/b8-1+
InChIKeyRNZFRFVRMOLJCZ-UNXLUWIOSA-N
XLogP6.04
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.72
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The IUPAC name of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one (CID 134253193) is 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one.
What is the SMILES notation for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The canonical SMILES for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one is O=C(/C=C/c1cncc(F)c1)c1c(-c2ccc(Br)cc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
The InChIKey is RNZFRFVRMOLJCZ-UNXLUWIOSA-N. The full InChI is InChI=1S/C23H13BrClFN2O2/c24-15-4-2-14(3-5-15)21-18-10-16(25)6-7-19(18)28-23(30)22(21)20(29)8-1-13-9-17(26)12-27-11-13/h1-12H,(H,28,30)/b8-1+.
What are the key properties of 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one?
4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one has a molecular weight of 483.72 g/mol, XLogP of 6.04, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-6-chloro-3-[(E)-3-(5-fluoro-3-pyridinyl)prop-2-enoyl]-1H-quinolin-2-one is sourced from PubChem (CID 134253193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).