(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid

C14H15BrO3 — CID 82308883

IUPAC(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C(=C/C(=O)O)C1CCC1
InChIInChI=1S/C14H15BrO3/c1-18-13-6-5-10(15)7-12(13)11(8-14(16)17)9-3-2-4-9/h5-9H,2-4H2,1H3,(H,16,17)/b11-8+
InChIKeyUWGOPVLLUUELFB-DHZHZOJOSA-N
MW311.18 g/mol
LogP3.73
Rot. Bonds4

About (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid

(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid (PubChem CID 82308883) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
PubChem CID82308883
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid
SMILESCOc1ccc(Br)cc1/C(=C/C(=O)O)C1CCC1
InChIInChI=1S/C14H15BrO3/c1-18-13-6-5-10(15)7-12(13)11(8-14(16)17)9-3-2-4-9/h5-9H,2-4H2,1H3,(H,16,17)/b11-8+
InChIKeyUWGOPVLLUUELFB-DHZHZOJOSA-N
XLogP3.73
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-cyclopropyl-3-(2-methoxy-5-propan-2-ylphenyl)prop-2-enoic acid
CID 82049690
(E)-3-(3-bromo-4-methoxyphenyl)-3-cyclopropylprop-2-enoic acid
CID 82050072
(E)-3-(5-fluoro-2-methoxyphenyl)-3-piperidin-4-ylprop-2-enoic acid
CID 98022250
(5-bromo-2-methoxyphenyl)-(oxan-3-yl)methanone
CID 63012190
(E)-3-cyclobutyl-3-(2-methoxy-3,5-dimethylphenyl)prop-2-enoic acid
CID 82301735
3-(3-chloro-4-methoxyphenyl)-3-cyclohexylprop-2-enoic acid
CID 171148042
(E)-3-(4-bromophenyl)-3-cyclopentylprop-2-enoic acid
CID 82308028
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
1-(5-bromo-2-methoxyphenyl)-3-cyclopentylpropan-1-one
CID 43339908
(5-bromo-2-methoxyphenyl)-(oxan-2-yl)methanone
CID 55048137
1-(5-bromo-2-methoxyphenyl)propane-1,2-dione
CID 82132285
N-(5-bromo-2-methoxyphenyl)cyclooctanecarboxamide
CID 65018183

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid (CID 82308883) is (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid is COc1ccc(Br)cc1/C(=C/C(=O)O)C1CCC1.
What is the InChIKey of (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid?
The InChIKey is UWGOPVLLUUELFB-DHZHZOJOSA-N. The full InChI is InChI=1S/C14H15BrO3/c1-18-13-6-5-10(15)7-12(13)11(8-14(16)17)9-3-2-4-9/h5-9H,2-4H2,1H3,(H,16,17)/b11-8+.
What are the key properties of (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid?
(E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-bromo-2-methoxyphenyl)-3-cyclobutylprop-2-enoic acid is sourced from PubChem (CID 82308883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).