6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

C15H16F2O4 — CID 60964343

IUPAC6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)c(C(O)C2CC=CCC2C(=O)O)c(F)c1
InChIInChI=1S/C15H16F2O4/c1-21-8-6-11(16)13(12(17)7-8)14(18)9-4-2-3-5-10(9)15(19)20/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,19,20)
InChIKeySMKIHZIIRNGOKG-UHFFFAOYSA-N
MW298.29 g/mol
LogP2.67
Rot. Bonds4

About 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid

6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 60964343) has the molecular formula C15H16F2O4 and a molecular weight of 298.29 g/mol. Its IUPAC name is 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID60964343
Molecular FormulaC15H16F2O4
Molecular Weight298.29 g/mol
Exact Mass298.10
IUPAC Name6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
SMILESCOc1cc(F)c(C(O)C2CC=CCC2C(=O)O)c(F)c1
InChIInChI=1S/C15H16F2O4/c1-21-8-6-11(16)13(12(17)7-8)14(18)9-4-2-3-5-10(9)15(19)20/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,19,20)
InChIKeySMKIHZIIRNGOKG-UHFFFAOYSA-N
XLogP2.67
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-[(2-chloro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43562179
6-[(4-fluorophenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43120582
cyclopropyl-(2,6-difluoro-4-methoxyphenyl)methanol
CID 61099955
6-[hydroxy-(4-methylphenyl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120555
(2,6-difluoro-4-methoxyphenyl)-(1,1-dioxothiolan-3-yl)methanol
CID 64904360
3-(2,6-difluoro-4-methoxyphenyl)-2,3-dihydroxypropanoic acid
CID 170825291
3-(2,6-difluoro-4-methoxybenzoyl)cyclopentane-1-carboxylic acid
CID 103551753
4-ethyl-2-[hydroxy-(2,4,6-trifluorophenyl)methyl]cyclopentane-1-carboxylic acid
CID 114512778
6-[hydroxy(thiophen-2-yl)methyl]cyclohex-3-ene-1-carboxylic acid
CID 43120546
3-cyclopropyl-3-(2,6-difluoro-4-methoxyphenyl)propanoic acid
CID 117393615
6-[(2,5-dibromothiophen-3-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 43345088
6-[(4-bromo-5-chlorothiophen-2-yl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid
CID 102829017

Frequently Asked Questions

What is the IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid (CID 60964343) is 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is COc1cc(F)c(C(O)C2CC=CCC2C(=O)O)c(F)c1.
What is the InChIKey of 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is SMKIHZIIRNGOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2O4/c1-21-8-6-11(16)13(12(17)7-8)14(18)9-4-2-3-5-10(9)15(19)20/h2-3,6-7,9-10,14,18H,4-5H2,1H3,(H,19,20).
What are the key properties of 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid?
6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 298.29 g/mol, XLogP of 2.67, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,6-difluoro-4-methoxyphenyl)-hydroxymethyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 60964343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).