(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid

C15H19BrO4 — CID 20991680

IUPAC(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(/C=C/C(=O)O)cc(Br)cc1OC
InChIInChI=1S/C15H19BrO4/c1-3-4-5-8-20-15-11(6-7-14(17)18)9-12(16)10-13(15)19-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b7-6+
InChIKeySMOWEGDUBVMZHQ-VOTSOKGWSA-N
MW343.22 g/mol
LogP4.12
Rot. Bonds8

About (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid

(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid (PubChem CID 20991680) has the molecular formula C15H19BrO4 and a molecular weight of 343.22 g/mol. Its IUPAC name is (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
PubChem CID20991680
Molecular FormulaC15H19BrO4
Molecular Weight343.22 g/mol
Exact Mass342.05
IUPAC Name(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1c(/C=C/C(=O)O)cc(Br)cc1OC
InChIInChI=1S/C15H19BrO4/c1-3-4-5-8-20-15-11(6-7-14(17)18)9-12(16)10-13(15)19-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b7-6+
InChIKeySMOWEGDUBVMZHQ-VOTSOKGWSA-N
XLogP4.12
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-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

3-(4-decoxy-3,5-dimethoxyphenyl)prop-2-enoic acid
CID 85358629
(E)-3-(2-heptoxy-3-methoxyphenyl)prop-2-enoic acid
CID 43471820
(E)-3-(3-bromo-5-chloro-2-hexoxyphenyl)prop-2-enoic acid
CID 22686234
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
3-(2,3-dihexoxyphenyl)prop-2-enoic acid
CID 151218954
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
(E)-3-[4-[(E)-2-[4-[(E)-2-[4-[(E)-2-carboxyethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]ethenyl]-2,5-dihexadecoxyphenyl]prop-2-enoic acid
CID 102032929
(E)-3-[5-bromo-2-(3-fluoropropoxy)-3-methylphenyl]prop-2-enoic acid
CID 112621442
(E)-3-(5-bromo-2-methoxy-3-methylphenyl)prop-2-enoic acid
CID 112621467
(E)-3-(5-butoxy-4-methoxy-2-methylphenyl)prop-2-enoic acid
CID 121432751
(E)-3-(5-bromo-3-chloro-2-methoxyphenyl)prop-2-enoic acid
CID 898902
4-hexoxy-3,5-dimethoxybenzoic acid
CID 10265785

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid (CID 20991680) is (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1c(/C=C/C(=O)O)cc(Br)cc1OC.
What is the InChIKey of (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is SMOWEGDUBVMZHQ-VOTSOKGWSA-N. The full InChI is InChI=1S/C15H19BrO4/c1-3-4-5-8-20-15-11(6-7-14(17)18)9-12(16)10-13(15)19-2/h6-7,9-10H,3-5,8H2,1-2H3,(H,17,18)/b7-6+.
What are the key properties of (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 343.22 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-3-methoxy-2-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 20991680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).