4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid

C20H19ClF2O4 — CID 121447462

IUPAC4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc(F)c(OCC3CC3)c2)cc1Cl
InChIInChI=1S/C20H19ClF2O4/c21-15-8-14(9-17(23)20(15)26-7-1-2-19(24)25)13-5-6-16(22)18(10-13)27-11-12-3-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25)
InChIKeyRZIXDDOEIQBQLL-UHFFFAOYSA-N
MW396.82 g/mol
LogP5.32
Rot. Bonds9

About 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid

4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid (PubChem CID 121447462) has the molecular formula C20H19ClF2O4 and a molecular weight of 396.82 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid
PubChem CID121447462
Molecular FormulaC20H19ClF2O4
Molecular Weight396.82 g/mol
Exact Mass396.09
IUPAC Name4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2ccc(F)c(OCC3CC3)c2)cc1Cl
InChIInChI=1S/C20H19ClF2O4/c21-15-8-14(9-17(23)20(15)26-7-1-2-19(24)25)13-5-6-16(22)18(10-13)27-11-12-3-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25)
InChIKeyRZIXDDOEIQBQLL-UHFFFAOYSA-N
XLogP5.32
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.82
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-{3,5-Dichloro-4-[4-hydroxy-3-(propan-2-yl)phenoxy]phenyl}propanoic acid
CID 10904700
Benzofenac
CID 91676
(S)-2-(4-(3-(2-chloro-4-cyclohexylphenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409249
(S)-2-(4-(3-(2-chloro-4-(2,2,2-trifluoroethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409279
2-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)benzyl)malonic acid
CID 54581632
3-(4-(2-Chloro-4-(trifluoromethyl)phenoxy)phenyl)propanoic acid
CID 54584570
2-[3-Chloro-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 57995546
Benzeneacetic acid, 2-(2-chloro-4-(1-methylpropyl)phenoxy)-5-methyl-
CID 214948
3-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenyl)-2-methylpropanoic acid
CID 44409171
(S)-2-(4-(3-(2-chloro-4-(trifluoromethyl)phenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409274
2-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)benzyl)butanoic acid
CID 44409318
2-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)benzyl)pentanoic acid
CID 44409319

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid (CID 121447462) is 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2ccc(F)c(OCC3CC3)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid?
The InChIKey is RZIXDDOEIQBQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2O4/c21-15-8-14(9-17(23)20(15)26-7-1-2-19(24)25)13-5-6-16(22)18(10-13)27-11-12-3-4-12/h5-6,8-10,12H,1-4,7,11H2,(H,24,25).
What are the key properties of 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid has a molecular weight of 396.82 g/mol, XLogP of 5.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-4-[3-(cyclopropylmethoxy)-4-fluorophenyl]-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).