(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid

C14H17BrO3 — CID 20986627

IUPAC(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H17BrO3/c1-2-3-4-9-18-13-7-5-11(10-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17)/b8-6+
InChIKeyXEBMFHJABSNNMR-SOFGYWHQSA-N
MW313.19 g/mol
LogP4.12
Rot. Bonds7

About (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid

(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid (PubChem CID 20986627) has the molecular formula C14H17BrO3 and a molecular weight of 313.19 g/mol. Its IUPAC name is (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
PubChem CID20986627
Molecular FormulaC14H17BrO3
Molecular Weight313.19 g/mol
Exact Mass312.04
IUPAC Name(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid
SMILESCCCCCOc1ccc(/C=C/C(=O)O)cc1Br
InChIInChI=1S/C14H17BrO3/c1-2-3-4-9-18-13-7-5-11(10-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17)/b8-6+
InChIKeyXEBMFHJABSNNMR-SOFGYWHQSA-N
XLogP4.12
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-bromo-4-[3-(dimethylamino)propoxy]phenyl]prop-2-enoic acid
CID 42203999
(E)-3-[3-bromo-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]phenyl]prop-2-enoic acid
CID 115942970
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-[3-bromo-4-(2-ethylsulfanylethoxy)phenyl]prop-2-enoic acid
CID 113473838
(E)-3-(3,5-dibromo-4-pentoxyphenyl)prop-2-enoic acid
CID 107739271
3-(4-amino-3-pentoxyphenyl)prop-2-enoic acid
CID 54533769
(Z)-3-(3-amino-4-butoxyphenyl)prop-2-enoic acid
CID 82152619
3-[3-bromo-4-[2-(3,5-dimethylphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20989484
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
3-[3-bromo-4-(3-pyrrolidin-1-ylpropoxy)phenyl]prop-2-enoic acid
CID 76983109
3-(4-acetyloxy-3-bromophenyl)prop-2-enoic acid
CID 123688299
(E)-3-[3-bromo-4-[(4-methylphenyl)methoxy]phenyl]prop-2-enoic acid
CID 6272407

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid (CID 20986627) is (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid is CCCCCOc1ccc(/C=C/C(=O)O)cc1Br.
What is the InChIKey of (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid?
The InChIKey is XEBMFHJABSNNMR-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H17BrO3/c1-2-3-4-9-18-13-7-5-11(10-12(13)15)6-8-14(16)17/h5-8,10H,2-4,9H2,1H3,(H,16,17)/b8-6+.
What are the key properties of (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid?
(E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid has a molecular weight of 313.19 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4-pentoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 20986627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).