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

C23H14BrClN2O2 — CID 134247962

IUPAC3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14BrClN2O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29/h1-13H,(H,27,29)/b11-9+
InChIKeyBOGRAYMICOTGQP-PKNBQFBNSA-N
MW465.73 g/mol
LogP5.90
Rot. Bonds4

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

3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (PubChem CID 134247962) has the molecular formula C23H14BrClN2O2 and a molecular weight of 465.73 g/mol. Its IUPAC name is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.

Molecular Properties

Compound Name3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
PubChem CID134247962
Molecular FormulaC23H14BrClN2O2
Molecular Weight465.73 g/mol
Exact Mass463.99
IUPAC Name3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one
SMILESO=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C23H14BrClN2O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29/h1-13H,(H,27,29)/b11-9+
InChIKeyBOGRAYMICOTGQP-PKNBQFBNSA-N
XLogP5.90
TPSA62.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.73
LogP ≤ 55.90
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 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The IUPAC name of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one (CID 134247962) is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one.
What is the SMILES notation for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The canonical SMILES for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is O=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
The InChIKey is BOGRAYMICOTGQP-PKNBQFBNSA-N. The full InChI is InChI=1S/C23H14BrClN2O2/c24-15-6-8-17(26-13-15)9-11-20(28)22-21(14-4-2-1-3-5-14)18-12-16(25)7-10-19(18)27-23(22)29/h1-13H,(H,27,29)/b11-9+.
What are the key properties of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one?
3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one has a molecular weight of 465.73 g/mol, XLogP of 5.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 134247962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).