2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid

C13H15BrO3 — CID 54436128

IUPAC2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(CBr)C(=O)O)cc1
InChIInChI=1S/C13H15BrO3/c1-2-7-17-12-5-3-10(4-6-12)8-11(9-14)13(15)16/h3-6,8H,2,7,9H2,1H3,(H,15,16)
InChIKeyWKVNDOZKADAKGW-UHFFFAOYSA-N
MW299.16 g/mol
LogP3.34
Rot. Bonds6

About 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid

2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid (PubChem CID 54436128) has the molecular formula C13H15BrO3 and a molecular weight of 299.16 g/mol. Its IUPAC name is 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
PubChem CID54436128
Molecular FormulaC13H15BrO3
Molecular Weight299.16 g/mol
Exact Mass298.02
IUPAC Name2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
SMILESCCCOc1ccc(C=C(CBr)C(=O)O)cc1
InChIInChI=1S/C13H15BrO3/c1-2-7-17-12-5-3-10(4-6-12)8-11(9-14)13(15)16/h3-6,8H,2,7,9H2,1H3,(H,15,16)
InChIKeyWKVNDOZKADAKGW-UHFFFAOYSA-N
XLogP3.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.16
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(acetylsulfanylmethyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54411996
2-[(4-butoxyphenyl)methylidene]propanedioic acid
CID 21291628
(2E)-2-[(4-propoxyphenyl)methylidene]-10-triethoxysilyldecanoic acid
CID 142687772
2-(bromomethyl)-3-phenylprop-2-enoic acid
CID 4155481
(2E)-4-[(3aR,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl]-4-oxo-2-[(4-propoxyphenyl)methylidene]butanoic acid
CID 69029327
2-(4-aminophenyl)-3-(4-propoxyphenyl)prop-2-enoic acid
CID 54537556
2-hexoxy-3-(4-hexoxyphenyl)prop-2-enoic acid
CID 139651291
(Z)-2-(bromomethyl)-3-(4-carbonobromidoylphenyl)prop-2-enoic acid
CID 23443537
3-(4-ethoxyphenyl)-2-methylprop-2-enoic acid
CID 54032507
(E)-3-[4-(4-butoxyphenyl)phenyl]-2-cyanoprop-2-enoic acid
CID 146303487
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928
3-[4-(4-dodecoxybenzoyl)oxyphenyl]-2-methylprop-2-enoic acid
CID 70439093

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The IUPAC name of 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid (CID 54436128) is 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The canonical SMILES for 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid is CCCOc1ccc(C=C(CBr)C(=O)O)cc1.
What is the InChIKey of 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
The InChIKey is WKVNDOZKADAKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrO3/c1-2-7-17-12-5-3-10(4-6-12)8-11(9-14)13(15)16/h3-6,8H,2,7,9H2,1H3,(H,15,16).
What are the key properties of 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid?
2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid has a molecular weight of 299.16 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-3-(4-propoxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 54436128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).