4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid

C19H17BrO2 — CID 67161057

IUPAC4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
SMILESCC(=CC(C=Cc1ccccc1)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H17BrO2/c1-14(19(21)22)13-17(16-9-11-18(20)12-10-16)8-7-15-5-3-2-4-6-15/h2-13,17H,1H3,(H,21,22)
InChIKeyXRIAQYAOJIBYNK-UHFFFAOYSA-N
MW357.25 g/mol
LogP5.28
Rot. Bonds5

About 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid

4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid (PubChem CID 67161057) has the molecular formula C19H17BrO2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid.

Molecular Properties

Compound Name4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
PubChem CID67161057
Molecular FormulaC19H17BrO2
Molecular Weight357.25 g/mol
Exact Mass356.04
IUPAC Name4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid
SMILESCC(=CC(C=Cc1ccccc1)c1ccc(Br)cc1)C(=O)O
InChIInChI=1S/C19H17BrO2/c1-14(19(21)22)13-17(16-9-11-18(20)12-10-16)8-7-15-5-3-2-4-6-15/h2-13,17H,1H3,(H,21,22)
InChIKeyXRIAQYAOJIBYNK-UHFFFAOYSA-N
XLogP5.28
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.25
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-dimethyl-6-phenylhexa-2,5-dienoic acid
CID 69226744
1-bromo-4-[(E)-3,3-diphenylprop-1-enyl]benzene
CID 132851009
(E)-1,3-bis(4-bromophenyl)prop-2-en-1-ol
CID 24894592
1-bromo-4-(3-phenylbut-1-enyl)benzene
CID 162347455
4-bromo-N-[(E,2S)-4-phenylbut-3-en-2-yl]aniline
CID 150387945
1-bromo-4-[(Z)-3-[(Z)-3-(4-bromophenyl)-1-phenylprop-2-enyl]sulfanyl-3-phenylprop-1-enyl]benzene
CID 86588944
acetic acid;stilbene
CID 172803728
N-[(E)-3-(4-bromophenyl)-1-(4-methoxyphenyl)prop-2-enyl]benzamide
CID 46855421
2,2-dichloro-N-[1-[(2,2-dichloroacetyl)amino]-3-phenylprop-2-enyl]acetamide
CID 71443805
(E)-N-[1-(4-bromophenyl)-2-(tert-butylamino)-2-oxoethyl]-N,3-diphenylprop-2-enamide
CID 154707340
methyl (2E,5R,6E)-5-hydroxy-2-methyl-7-phenylhepta-2,6-dienoate
CID 101254320
4-bromo-N-[(E)-[(E)-4-phenylbut-3-en-2-ylidene]amino]benzamide
CID 6948702

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid?
The IUPAC name of 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid (CID 67161057) is 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid.
What is the SMILES notation for 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid?
The canonical SMILES for 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid is CC(=CC(C=Cc1ccccc1)c1ccc(Br)cc1)C(=O)O.
What is the InChIKey of 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid?
The InChIKey is XRIAQYAOJIBYNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrO2/c1-14(19(21)22)13-17(16-9-11-18(20)12-10-16)8-7-15-5-3-2-4-6-15/h2-13,17H,1H3,(H,21,22).
What are the key properties of 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid?
4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid has a molecular weight of 357.25 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)-2-methyl-6-phenylhexa-2,5-dienoic acid is sourced from PubChem (CID 67161057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).