(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid

C17H21FO3 — CID 107692338

IUPAC(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCC(Oc2ccc(/C=C/C(=O)O)cc2F)CC1
InChIInChI=1S/C17H21FO3/c1-2-12-3-7-14(8-4-12)21-16-9-5-13(11-15(16)18)6-10-17(19)20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,19,20)/b10-6+
InChIKeyJCLSSYONBXUBAI-UXBLZVDNSA-N
MW292.35 g/mol
LogP4.27
Rot. Bonds5

About (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid (PubChem CID 107692338) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid
PubChem CID107692338
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid
SMILESCCC1CCC(Oc2ccc(/C=C/C(=O)O)cc2F)CC1
InChIInChI=1S/C17H21FO3/c1-2-12-3-7-14(8-4-12)21-16-9-5-13(11-15(16)18)6-10-17(19)20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,19,20)/b10-6+
InChIKeyJCLSSYONBXUBAI-UXBLZVDNSA-N
XLogP4.27
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.27
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

(Z)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoic acid
CID 92855049
(E)-3-(4-cyclobutyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 138464982
(E)-3-(4-butan-2-yloxy-3-fluorophenyl)prop-2-enoic acid
CID 107692302
(E)-3-(4-cyclopentyloxy-3-methoxyphenyl)prop-2-enoic acid
CID 43147789
3-[4-(cyclopropylmethylsulfonylamino)-3-fluorophenyl]prop-2-enoic acid
CID 77052484
(E)-3-[4-(2-ethylsulfanylethoxy)-3-fluorophenyl]prop-2-enoic acid
CID 107692273
(E)-3-[3-fluoro-4-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoic acid
CID 29058103
(E)-3-(4-but-2-ynoxy-3-fluorophenyl)prop-2-enoic acid
CID 107692324
(E)-3-[4-(2-cyclopropylethoxymethyl)-3-fluorophenyl]prop-2-enoic acid
CID 114157756
3-[4-[cyclobutylmethyl(methyl)amino]-3-fluorophenyl]prop-2-enoic acid
CID 76950944
(E)-3-[3-ethoxy-4-(oxan-3-yloxy)phenyl]prop-2-enoic acid
CID 107135194
1-[2-(4-ethylcyclohexyl)oxy-5-methylphenyl]ethanone
CID 64748296

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid (CID 107692338) is (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid is CCC1CCC(Oc2ccc(/C=C/C(=O)O)cc2F)CC1.
What is the InChIKey of (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is JCLSSYONBXUBAI-UXBLZVDNSA-N. The full InChI is InChI=1S/C17H21FO3/c1-2-12-3-7-14(8-4-12)21-16-9-5-13(11-15(16)18)6-10-17(19)20/h5-6,9-12,14H,2-4,7-8H2,1H3,(H,19,20)/b10-6+.
What are the key properties of (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 292.35 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-ethylcyclohexyl)oxy-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 107692338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).