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

C47H31BrCl2N4O4 — CID 145149201

IUPAC3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc1.O=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H17ClN2O2.C23H14BrClN2O2/c1-15-7-9-18(26-14-15)10-12-21(28)23-22(16-5-3-2-4-6-16)19-13-17(25)8-11-20(19)27-24(23)29;24-15-6-8-17(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/h2-14H,1H3,(H,27,29);1-13H,(H,27,29)/b12-10+;11-9+
InChIKeyVRRKWTQDZUOACD-CTMLRGGOSA-N
MW866.60 g/mol
LogP11.35
Rot. Bonds8

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

3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (PubChem CID 145149201) has the molecular formula C47H31BrCl2N4O4 and a molecular weight of 866.60 g/mol. Its IUPAC name is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
PubChem CID145149201
Molecular FormulaC47H31BrCl2N4O4
Molecular Weight866.60 g/mol
Exact Mass864.09
IUPAC Name3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one
SMILESCc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc1.O=C(/C=C/c1ccc(Br)cn1)c1c(-c2ccccc2)c2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C24H17ClN2O2.C23H14BrClN2O2/c1-15-7-9-18(26-14-15)10-12-21(28)23-22(16-5-3-2-4-6-16)19-13-17(25)8-11-20(19)27-24(23)29;24-15-6-8-17(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/h2-14H,1H3,(H,27,29);1-13H,(H,27,29)/b12-10+;11-9+
InChIKeyVRRKWTQDZUOACD-CTMLRGGOSA-N
XLogP11.35
TPSA125.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.60
LogP ≤ 511.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one (CID 145149201) is 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is Cc1ccc(/C=C/C(=O)c2c(-c3ccccc3)c3cc(Cl)ccc3[nH]c2=O)nc1.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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
The InChIKey is VRRKWTQDZUOACD-CTMLRGGOSA-N. The full InChI is InChI=1S/C24H17ClN2O2.C23H14BrClN2O2/c1-15-7-9-18(26-14-15)10-12-21(28)23-22(16-5-3-2-4-6-16)19-13-17(25)8-11-20(19)27-24(23)29;24-15-6-8-17(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/h2-14H,1H3,(H,27,29);1-13H,(H,27,29)/b12-10+;11-9+.
What are the key properties of 3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one?
3-[(E)-3-(5-bromo-2-pyridinyl)prop-2-enoyl]-6-chloro-4-phenyl-1H-quinolin-2-one;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one has a molecular weight of 866.60 g/mol, XLogP of 11.35, 8 rotatable bonds, 2 hydrogen bond donors, and 6 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;6-chloro-3-[(E)-3-(5-methyl-2-pyridinyl)prop-2-enoyl]-4-phenyl-1H-quinolin-2-one is sourced from PubChem (CID 145149201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).