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

C32H21Br2NO — CID 166593599

IUPAC[2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccc(Br)cc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C32H21Br2NO/c33-25-16-10-22(11-17-25)14-20-28-27-8-4-5-9-29(27)35-30(21-15-23-12-18-26(34)19-13-23)31(28)32(36)24-6-2-1-3-7-24/h1-21H/b20-14+,21-15+
InChIKeyRRHOKKMCLFQGEL-OZNQKUEASA-N
MW595.33 g/mol
LogP9.33
Rot. Bonds6

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

[2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone (PubChem CID 166593599) has the molecular formula C32H21Br2NO and a molecular weight of 595.33 g/mol. Its IUPAC name is [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone
PubChem CID166593599
Molecular FormulaC32H21Br2NO
Molecular Weight595.33 g/mol
Exact Mass593.00
IUPAC Name[2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)c1c(/C=C/c2ccc(Br)cc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1
InChIInChI=1S/C32H21Br2NO/c33-25-16-10-22(11-17-25)14-20-28-27-8-4-5-9-29(27)35-30(21-15-23-12-18-26(34)19-13-23)31(28)32(36)24-6-2-1-3-7-24/h1-21H/b20-14+,21-15+
InChIKeyRRHOKKMCLFQGEL-OZNQKUEASA-N
XLogP9.33
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.33
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone?
The IUPAC name of [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone (CID 166593599) is [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone.
What is the SMILES notation for [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone?
The canonical SMILES for [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone is O=C(c1ccccc1)c1c(/C=C/c2ccc(Br)cc2)nc2ccccc2c1/C=C/c1ccc(Br)cc1.
What is the InChIKey of [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone?
The InChIKey is RRHOKKMCLFQGEL-OZNQKUEASA-N. The full InChI is InChI=1S/C32H21Br2NO/c33-25-16-10-22(11-17-25)14-20-28-27-8-4-5-9-29(27)35-30(21-15-23-12-18-26(34)19-13-23)31(28)32(36)24-6-2-1-3-7-24/h1-21H/b20-14+,21-15+.
What are the key properties of [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone?
[2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone has a molecular weight of 595.33 g/mol, XLogP of 9.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4-bis[(E)-2-(4-bromophenyl)ethenyl]quinolin-3-yl]-phenylmethanone is sourced from PubChem (CID 166593599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).