4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid

C15H17FO6 — CID 170365424

IUPAC4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid
SMILESCOc1cc(F)c(OC2CCC(O)(C=O)CC2)cc1C(=O)O
InChIInChI=1S/C15H17FO6/c1-21-12-7-11(16)13(6-10(12)14(18)19)22-9-2-4-15(20,8-17)5-3-9/h6-9,20H,2-5H2,1H3,(H,18,19)
InChIKeyVWAYINHJTPCIHO-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.78
Rot. Bonds5

About 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid

4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid (PubChem CID 170365424) has the molecular formula C15H17FO6 and a molecular weight of 312.29 g/mol. Its IUPAC name is 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid
PubChem CID170365424
Molecular FormulaC15H17FO6
Molecular Weight312.29 g/mol
Exact Mass312.10
IUPAC Name4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid
SMILESCOc1cc(F)c(OC2CCC(O)(C=O)CC2)cc1C(=O)O
InChIInChI=1S/C15H17FO6/c1-21-12-7-11(16)13(6-10(12)14(18)19)22-9-2-4-15(20,8-17)5-3-9/h6-9,20H,2-5H2,1H3,(H,18,19)
InChIKeyVWAYINHJTPCIHO-UHFFFAOYSA-N
XLogP1.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(2-fluoro-4-methoxy-5-methoxycarbonylphenoxy)-1-methylcyclohexane-1-carboxylic acid
CID 163395487
4-fluoro-5-[4-(hydroxymethyl)-4-methylcyclohexyl]oxy-2-methoxybenzamide
CID 167110965
5-cyclopentyloxy-2-fluoro-4-methoxybenzoic acid
CID 22145848
5-[4-[(Z)-N-aminocarbamohydrazonoyl]cyclohexyl]oxy-4-fluoro-2-methoxybenzoic acid
CID 163395366
4-fluoro-2-methoxy-5-[4-methyl-4-(naphthalen-1-ylmethoxycarbonyl)cyclohexyl]oxybenzoic acid
CID 163395808
2,4-difluoro-5-methoxybenzoic acid
CID 117280967
3-[[4-fluoro-5-(4-formyl-4-methylcyclohexyl)oxy-2-methoxybenzoyl]amino]-N-[(1-methylcyclobutyl)methyl]pyridine-4-carboxamide
CID 167110652
5-cyclopentyloxy-2-fluoro-4-methoxybenzoyl chloride
CID 22145711
5-chloro-2-(4,4-dimethylcyclohexyl)oxybenzoic acid
CID 114340744
4-fluoro-2-methoxy-5-[4-(2-methoxy-1-naphthalen-1-ylethoxy)carbonylcyclohexyl]oxybenzoic acid
CID 176894961
4-[5-[[3-[(2,2-dimethylcyclopentyl)carbamoyl]-2-bicyclo[2.2.1]heptanyl]carbamoyl]-2-fluoro-4-methoxyphenoxy]-1-methylcyclohexane-1-carboxylic acid
CID 167398510
2-(4,4-dimethylcyclohexyl)oxy-5-fluoro-4-methoxyaniline
CID 114340502

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid?
The IUPAC name of 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid (CID 170365424) is 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid.
What is the SMILES notation for 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid?
The canonical SMILES for 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid is COc1cc(F)c(OC2CCC(O)(C=O)CC2)cc1C(=O)O.
What is the InChIKey of 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid?
The InChIKey is VWAYINHJTPCIHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FO6/c1-21-12-7-11(16)13(6-10(12)14(18)19)22-9-2-4-15(20,8-17)5-3-9/h6-9,20H,2-5H2,1H3,(H,18,19).
What are the key properties of 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid?
4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid has a molecular weight of 312.29 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-(4-formyl-4-hydroxycyclohexyl)oxy-2-methoxybenzoic acid is sourced from PubChem (CID 170365424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).