(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid

C15H15BrO3 — CID 114620185

IUPAC(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OC1C=CCCC1
InChIInChI=1S/C15H15BrO3/c16-12-7-8-14(11(10-12)6-9-15(17)18)19-13-4-2-1-3-5-13/h2,4,6-10,13H,1,3,5H2,(H,17,18)/b9-6+
InChIKeyYUECWVVHBMHVJN-RMKNXTFCSA-N
MW323.19 g/mol
LogP4.03
Rot. Bonds4

About (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid

(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid (PubChem CID 114620185) has the molecular formula C15H15BrO3 and a molecular weight of 323.19 g/mol. Its IUPAC name is (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
PubChem CID114620185
Molecular FormulaC15H15BrO3
Molecular Weight323.19 g/mol
Exact Mass322.02
IUPAC Name(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid
SMILESO=C(O)/C=C/c1cc(Br)ccc1OC1C=CCCC1
InChIInChI=1S/C15H15BrO3/c16-12-7-8-14(11(10-12)6-9-15(17)18)19-13-4-2-1-3-5-13/h2,4,6-10,13H,1,3,5H2,(H,17,18)/b9-6+
InChIKeyYUECWVVHBMHVJN-RMKNXTFCSA-N
XLogP4.03
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(5-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 57367608
(E)-3-[5-bromo-2-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135193
(E)-3-(3-cyclohex-2-en-1-yloxy-4-nitrophenyl)prop-2-enoic acid
CID 114620201
4-bromo-2-cyclohex-2-en-1-yloxy-1-methylbenzene
CID 107284123
(E)-3-(2-cycloheptyloxy-5-methylphenyl)prop-2-enoic acid
CID 82929173
(E)-3-(2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 29017962
3-[5-bromo-2-(3-ethoxypropoxy)phenyl]prop-2-enoic acid
CID 77058113
3-(3-bromo-2-cyclopentyloxyphenyl)prop-2-enoic acid
CID 61392069
(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
3-(2-ethenyl-4-fluorophenoxy)cycloheptene
CID 15274154
(E)-3-[2-(1-amino-1-oxopropan-2-yl)oxy-5-bromophenyl]prop-2-enoic acid
CID 43147751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid?
The IUPAC name of (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid (CID 114620185) is (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid.
What is the SMILES notation for (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid?
The canonical SMILES for (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid is O=C(O)/C=C/c1cc(Br)ccc1OC1C=CCCC1.
What is the InChIKey of (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid?
The InChIKey is YUECWVVHBMHVJN-RMKNXTFCSA-N. The full InChI is InChI=1S/C15H15BrO3/c16-12-7-8-14(11(10-12)6-9-15(17)18)19-13-4-2-1-3-5-13/h2,4,6-10,13H,1,3,5H2,(H,17,18)/b9-6+.
What are the key properties of (E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid?
(E)-3-(5-bromo-2-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid has a molecular weight of 323.19 g/mol, XLogP of 4.03, 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-cyclohex-2-en-1-yloxyphenyl)prop-2-enoic acid is sourced from PubChem (CID 114620185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).