5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid

C13H16F2O4 — CID 114193865

IUPAC5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
SMILESCOc1ccc(CCCCC(=O)O)cc1OC(F)F
InChIInChI=1S/C13H16F2O4/c1-18-10-7-6-9(4-2-3-5-12(16)17)8-11(10)19-13(14)15/h6-8,13H,2-5H2,1H3,(H,16,17)
InChIKeyZBVGGYWJYVAAFY-UHFFFAOYSA-N
MW274.26 g/mol
LogP3.09
Rot. Bonds8

About 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid

5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid (PubChem CID 114193865) has the molecular formula C13H16F2O4 and a molecular weight of 274.26 g/mol. Its IUPAC name is 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid.

Molecular Properties

Compound Name5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
PubChem CID114193865
Molecular FormulaC13H16F2O4
Molecular Weight274.26 g/mol
Exact Mass274.10
IUPAC Name5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid
SMILESCOc1ccc(CCCCC(=O)O)cc1OC(F)F
InChIInChI=1S/C13H16F2O4/c1-18-10-7-6-9(4-2-3-5-12(16)17)8-11(10)19-13(14)15/h6-8,13H,2-5H2,1H3,(H,16,17)
InChIKeyZBVGGYWJYVAAFY-UHFFFAOYSA-N
XLogP3.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.26
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-(3,4-dimethoxyphenyl)hexanoic acid
CID 4577343
8-(4-hydroxy-3-methoxyphenyl)octanoic acid
CID 25005890
3-[3-[[3-(difluoromethoxy)-4-methoxyphenyl]methylamino]phenyl]propanoic acid
CID 122044374
2-[2-[3-(difluoromethoxy)-4-methoxyphenyl]ethyl]guanidine
CID 110928047
6-(3-bromo-4-methoxyphenyl)hexanoic acid
CID 43446926
5-[[3-(difluoromethoxy)-4-methoxybenzoyl]amino]pentanoic acid
CID 119234202
3-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl-methylamino]propanoic acid
CID 60648152
4-(4-methoxy-3-propan-2-ylphenyl)butanoic acid
CID 10060027
4-(4-ethoxy-3-methoxyphenyl)butanoic acid
CID 82265678
2-[[3-(difluoromethoxy)-4-methoxyphenyl]methyl-propan-2-ylamino]acetic acid
CID 65056950
2-[3-(difluoromethoxy)-4-methoxyphenyl]-N-methylethanamine
CID 64867479
4-(4-chloro-3-methoxyphenyl)butanoic acid
CID 83710715

Frequently Asked Questions

What is the IUPAC name of 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid?
The IUPAC name of 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid (CID 114193865) is 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid.
What is the SMILES notation for 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid?
The canonical SMILES for 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid is COc1ccc(CCCCC(=O)O)cc1OC(F)F.
What is the InChIKey of 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid?
The InChIKey is ZBVGGYWJYVAAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2O4/c1-18-10-7-6-9(4-2-3-5-12(16)17)8-11(10)19-13(14)15/h6-8,13H,2-5H2,1H3,(H,16,17).
What are the key properties of 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid?
5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid has a molecular weight of 274.26 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(difluoromethoxy)-4-methoxyphenyl]pentanoic acid is sourced from PubChem (CID 114193865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).