3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid

C16H19BrO4 — CID 77020391

IUPAC3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCOC1CCCC(Oc2c(Br)cccc2C=CC(=O)O)C1
InChIInChI=1S/C16H19BrO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19)
InChIKeyDODBIBJJDFZFDZ-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.88
Rot. Bonds5

About 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid

3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid (PubChem CID 77020391) has the molecular formula C16H19BrO4 and a molecular weight of 355.23 g/mol. Its IUPAC name is 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
PubChem CID77020391
Molecular FormulaC16H19BrO4
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC Name3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid
SMILESCOC1CCCC(Oc2c(Br)cccc2C=CC(=O)O)C1
InChIInChI=1S/C16H19BrO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19)
InChIKeyDODBIBJJDFZFDZ-UHFFFAOYSA-N
XLogP3.88
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
(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-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
3-[3-bromo-2-(3-methoxy-2,2-dimethyl-3-oxopropoxy)phenyl]prop-2-enoic acid
CID 79621059
(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-(2-bromophenyl)prop-2-enoic acid
CID 688321
3-[3-bromo-2-[3-(oxolan-2-yl)propoxy]phenyl]prop-2-enoic acid
CID 77058018
1-bromo-2-cyclobutyloxy-3-methoxybenzene
CID 84709057
3-(3-bromo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 76899319
3-[2-bromo-6-(2-carboxyethenyl)phenoxy]-2,2-dimethylpropanoic acid
CID 79620456

Frequently Asked Questions

What is the IUPAC name of 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid (CID 77020391) is 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid is COC1CCCC(Oc2c(Br)cccc2C=CC(=O)O)C1.
What is the InChIKey of 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
The InChIKey is DODBIBJJDFZFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrO4/c1-20-12-5-3-6-13(10-12)21-16-11(8-9-15(18)19)4-2-7-14(16)17/h2,4,7-9,12-13H,3,5-6,10H2,1H3,(H,18,19).
What are the key properties of 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid?
3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid has a molecular weight of 355.23 g/mol, XLogP of 3.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-bromo-2-(3-methoxycyclohexyl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 77020391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).