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

C14H15BrO3 — CID 61392069

IUPAC3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OC1CCCC1
InChIInChI=1S/C14H15BrO3/c15-12-7-3-4-10(8-9-13(16)17)14(12)18-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,16,17)
InChIKeyAMFGVLFWJNHCDZ-UHFFFAOYSA-N
MW311.17 g/mol
LogP3.87
Rot. Bonds4

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

3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid (PubChem CID 61392069) has the molecular formula C14H15BrO3 and a molecular weight of 311.17 g/mol. Its IUPAC name is 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
PubChem CID61392069
Molecular FormulaC14H15BrO3
Molecular Weight311.17 g/mol
Exact Mass310.02
IUPAC Name3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
SMILESO=C(O)C=Cc1cccc(Br)c1OC1CCCC1
InChIInChI=1S/C14H15BrO3/c15-12-7-3-4-10(8-9-13(16)17)14(12)18-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,16,17)
InChIKeyAMFGVLFWJNHCDZ-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 ≤ 500311.17
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

3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 77020391
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
(E)-3-(3,5-dibromo-4-cyclopentyloxyphenyl)prop-2-enoic acid
CID 107739222
3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
(E)-3-[3-chloro-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
CID 115957079
3-(3-bromo-2-ethoxyphenyl)prop-2-enoic acid
CID 61392204
(E)-3-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
CID 77058018
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[3-bromo-2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enoic acid
CID 76899358
(E)-3-(2-bromophenyl)-N-cyclopentyloxyprop-2-enamide
CID 83202500
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The IUPAC name of 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid (CID 61392069) is 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The canonical SMILES for 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid is O=C(O)C=Cc1cccc(Br)c1OC1CCCC1.
What is the InChIKey of 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
The InChIKey is AMFGVLFWJNHCDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO3/c15-12-7-3-4-10(8-9-13(16)17)14(12)18-11-5-1-2-6-11/h3-4,7-9,11H,1-2,5-6H2,(H,16,17).
What are the key properties of 3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid?
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid has a molecular weight of 311.17 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-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 61392069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).