(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid

C15H19BrO3 — CID 83958144

IUPAC(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
SMILESCCCOc1ccc(Br)cc1/C(=C/CC(=O)O)CC
InChIInChI=1S/C15H19BrO3/c1-3-9-19-14-7-6-12(16)10-13(14)11(4-2)5-8-15(17)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)/b11-5+
InChIKeyGJCVZJAFGGIVOK-VZUCSPMQSA-N
MW327.22 g/mol
LogP4.51
Rot. Bonds7

About (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid

(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid (PubChem CID 83958144) has the molecular formula C15H19BrO3 and a molecular weight of 327.22 g/mol. Its IUPAC name is (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid.

Molecular Properties

Compound Name(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
PubChem CID83958144
Molecular FormulaC15H19BrO3
Molecular Weight327.22 g/mol
Exact Mass326.05
IUPAC Name(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid
SMILESCCCOc1ccc(Br)cc1/C(=C/CC(=O)O)CC
InChIInChI=1S/C15H19BrO3/c1-3-9-19-14-7-6-12(16)10-13(14)11(4-2)5-8-15(17)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)/b11-5+
InChIKeyGJCVZJAFGGIVOK-VZUCSPMQSA-N
XLogP4.51
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(5-bromo-2-propoxyphenyl)hex-2-enoic acid
CID 83958149
5-bromo-2-nonoxybenzoic acid
CID 43129492
1-(5-bromo-2-propoxyphenyl)-3-chloropropan-1-one
CID 82051163
5-bromo-2-(2-ethoxyethoxy)benzoic acid
CID 43387801
(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
(E)-4-(5-chloro-2,4-diethoxyphenyl)hex-3-enoic acid
CID 83959337
5-bromo-N-hexadecyl-2-propoxybenzamide
CID 17351360
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
5-bromo-N-(4-chlorophenyl)-2-propoxybenzamide
CID 17351377
5-bromo-2-propoxy-N-(2,4,6-trimethylphenyl)benzamide
CID 17351395
5-bromo-N-(4-iodophenyl)-2-propoxybenzamide
CID 17351391

Frequently Asked Questions

What is the IUPAC name of (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid?
The IUPAC name of (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid (CID 83958144) is (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid.
What is the SMILES notation for (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid?
The canonical SMILES for (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid is CCCOc1ccc(Br)cc1/C(=C/CC(=O)O)CC.
What is the InChIKey of (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid?
The InChIKey is GJCVZJAFGGIVOK-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H19BrO3/c1-3-9-19-14-7-6-12(16)10-13(14)11(4-2)5-8-15(17)18/h5-7,10H,3-4,8-9H2,1-2H3,(H,17,18)/b11-5+.
What are the key properties of (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid?
(E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid has a molecular weight of 327.22 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(5-bromo-2-propoxyphenyl)hex-3-enoic acid is sourced from PubChem (CID 83958144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).