[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone

C32H22BrNO — CID 166593552

IUPAC[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccccc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C32H22BrNO/c33-26-19-15-24(16-20-26)17-21-28-27-13-7-8-14-29(27)34-30(22-18-23-9-3-1-4-10-23)31(28)32(35)25-11-5-2-6-12-25/h1-22H/b21-17+,22-18+
InChIKeyPJPCUWYWWWJHFQ-KSTNYAOJSA-N
MW516.44 g/mol
LogP8.57
Rot. Bonds6

About [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone

[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone (PubChem CID 166593552) has the molecular formula C32H22BrNO and a molecular weight of 516.44 g/mol. Its IUPAC name is [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone
PubChem CID166593552
Molecular FormulaC32H22BrNO
Molecular Weight516.44 g/mol
Exact Mass515.09
IUPAC Name[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccccc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C32H22BrNO/c33-26-19-15-24(16-20-26)17-21-28-27-13-7-8-14-29(27)34-30(22-18-23-9-3-1-4-10-23)31(28)32(35)25-11-5-2-6-12-25/h1-22H/b21-17+,22-18+
InChIKeyPJPCUWYWWWJHFQ-KSTNYAOJSA-N
XLogP8.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.44
LogP ≤ 58.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone?
The IUPAC name of [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone (CID 166593552) is [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(/C=C/c2ccccc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1.
What is the InChIKey of [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone?
The InChIKey is PJPCUWYWWWJHFQ-KSTNYAOJSA-N. The full InChI is InChI=1S/C32H22BrNO/c33-26-19-15-24(16-20-26)17-21-28-27-13-7-8-14-29(27)34-30(22-18-23-9-3-1-4-10-23)31(28)32(35)25-11-5-2-6-12-25/h1-22H/b21-17+,22-18+.
What are the key properties of [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone?
[4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone has a molecular weight of 516.44 g/mol, XLogP of 8.57, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-(4-bromophenyl)ethenyl]-2-[(E)-2-phenylethenyl]quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 166593552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).