3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid

C14H15BrO3 — CID 57367608

IUPAC3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OC1CCCC1
InChIInChI=1S/C14H15BrO3/c15-11-6-7-13(18-12-3-1-2-4-12)10(9-11)5-8-14(16)17/h5-9,12H,1-4H2,(H,16,17)
InChIKeyZLIVTTWJQAFYKU-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.87
Rot. Bonds4

About 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid

3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid (PubChem CID 57367608) has the molecular formula C14H15BrO3 and a molecular weight of 311.18 g/mol. Its IUPAC name is 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
PubChem CID57367608
Molecular FormulaC14H15BrO3
Molecular Weight311.18 g/mol
Exact Mass310.02
IUPAC Name3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(Br)ccc1OC1CCCC1
InChIInChI=1S/C14H15BrO3/c15-11-6-7-13(18-12-3-1-2-4-12)10(9-11)5-8-14(16)17/h5-9,12H,1-4H2,(H,16,17)
InChIKeyZLIVTTWJQAFYKU-UHFFFAOYSA-N
XLogP3.87
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 ≤ 53.87
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-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
CID 114620185
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
CID 82929173
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
4-bromo-2-cyclopentyloxybenzoic acid
CID 60763632
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
CID 107739222
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-[5-bromo-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29018109
(E)-3-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]prop-2-enoic acid
CID 103410476

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid (CID 57367608) is 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cc(Br)ccc1OC1CCCC1.
What is the InChIKey of 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The InChIKey is ZLIVTTWJQAFYKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-11-6-7-13(18-12-3-1-2-4-12)10(9-11)5-8-14(16)17/h5-9,12H,1-4H2,(H,16,17).
What are the key properties of 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid has a molecular weight of 311.18 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 57367608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).