3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid

C17H21FO3 — CID 76942593

IUPAC3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(COCC2CCCCC2)ccc1F
InChIInChI=1S/C17H21FO3/c18-16-8-6-14(10-15(16)7-9-17(19)20)12-21-11-13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2,(H,19,20)
InChIKeyQNQMHOZLDORBHT-UHFFFAOYSA-N
MW292.35 g/mol
LogP4.02
Rot. Bonds6

About 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid

3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid (PubChem CID 76942593) has the molecular formula C17H21FO3 and a molecular weight of 292.35 g/mol. Its IUPAC name is 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
PubChem CID76942593
Molecular FormulaC17H21FO3
Molecular Weight292.35 g/mol
Exact Mass292.15
IUPAC Name3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
SMILESO=C(O)C=Cc1cc(COCC2CCCCC2)ccc1F
InChIInChI=1S/C17H21FO3/c18-16-8-6-14(10-15(16)7-9-17(19)20)12-21-11-13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2,(H,19,20)
InChIKeyQNQMHOZLDORBHT-UHFFFAOYSA-N
XLogP4.02
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 54.02
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-(2-cyclopropylethoxymethyl)-2-fluorophenyl]prop-2-enoic acid
CID 106203860
3-[3-(cyclohexylmethoxymethyl)phenyl]prop-2-enoic acid
CID 76942603
4-(cyclohexylmethoxymethyl)-2-fluorobenzoic acid
CID 106698414
(E)-3-[2-fluoro-5-(2-methoxyethoxymethyl)phenyl]prop-2-enoic acid
CID 94233124
(E)-3-[2-(cyclopropylmethoxymethyl)-5-fluorophenyl]prop-2-enoic acid
CID 94233140
(E)-3-[2-fluoro-5-(piperidin-1-ylmethyl)phenyl]prop-2-enoic acid
CID 109375403
2-bromo-4-(cyclopentylmethoxymethyl)-1-fluorobenzene
CID 66322231
[5-(cyclopentylmethoxymethyl)-2-fluorophenyl]boronic acid
CID 66324024
(E)-3-[2-fluoro-5-(2-methylbutan-2-yloxymethyl)phenyl]prop-2-enoic acid
CID 109375583
3-[2-fluoro-5-[(4-hydroxypiperidin-1-yl)methyl]phenyl]prop-2-enoic acid
CID 76908281
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-yn-1-ol
CID 62383927
3-[5-[(2,4-dimethylpiperidin-1-yl)methyl]-2-fluorophenyl]prop-2-enoic acid
CID 76939955

Frequently Asked Questions

What is the IUPAC name of 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid (CID 76942593) is 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid is O=C(O)C=Cc1cc(COCC2CCCCC2)ccc1F.
What is the InChIKey of 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid?
The InChIKey is QNQMHOZLDORBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FO3/c18-16-8-6-14(10-15(16)7-9-17(19)20)12-21-11-13-4-2-1-3-5-13/h6-10,13H,1-5,11-12H2,(H,19,20).
What are the key properties of 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid?
3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 292.35 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(cyclohexylmethoxymethyl)-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 76942593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).