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

C20H20ClFO4 — CID 121447337

IUPAC4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(OCC3CC3)c2)cc1Cl
InChIInChI=1S/C20H20ClFO4/c21-17-10-15(11-18(22)20(17)25-8-2-5-19(23)24)14-3-1-4-16(9-14)26-12-13-6-7-13/h1,3-4,9-11,13H,2,5-8,12H2,(H,23,24)
InChIKeyGCFBZTPATCFZKU-UHFFFAOYSA-N
MW378.83 g/mol
LogP5.18
Rot. Bonds9

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

4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid (PubChem CID 121447337) has the molecular formula C20H20ClFO4 and a molecular weight of 378.83 g/mol. Its IUPAC name is 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid
PubChem CID121447337
Molecular FormulaC20H20ClFO4
Molecular Weight378.83 g/mol
Exact Mass378.10
IUPAC Name4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid
SMILESO=C(O)CCCOc1c(F)cc(-c2cccc(OCC3CC3)c2)cc1Cl
InChIInChI=1S/C20H20ClFO4/c21-17-10-15(11-18(22)20(17)25-8-2-5-19(23)24)14-3-1-4-16(9-14)26-12-13-6-7-13/h1,3-4,9-11,13H,2,5-8,12H2,(H,23,24)
InChIKeyGCFBZTPATCFZKU-UHFFFAOYSA-N
XLogP5.18
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 55.18
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

KB-141
CID 9863447
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-ethylphenoxy)-5-methyl-
CID 214947
Benzeneacetic acid, 2-(2-chloro-4-(1-methylpropyl)phenoxy)-5-methyl-
CID 214948
(S)-2-(4-(3-(2-chlorophenoxy)propoxy)benzyl)-2-methylbutanoic acid
CID 44409131
3-(4-(3-(2-Chloro-4-(4-fluorophenoxy)phenoxy)propoxy)phenyl)-2-methylpropanoic acid
CID 44409171

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid?
The IUPAC name of 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid (CID 121447337) is 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid?
The canonical SMILES for 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid is O=C(O)CCCOc1c(F)cc(-c2cccc(OCC3CC3)c2)cc1Cl.
What is the InChIKey of 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid?
The InChIKey is GCFBZTPATCFZKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClFO4/c21-17-10-15(11-18(22)20(17)25-8-2-5-19(23)24)14-3-1-4-16(9-14)26-12-13-6-7-13/h1,3-4,9-11,13H,2,5-8,12H2,(H,23,24).
What are the key properties of 4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid?
4-[2-chloro-4-[3-(cyclopropylmethoxy)phenyl]-6-fluorophenoxy]butanoic acid has a molecular weight of 378.83 g/mol, XLogP of 5.18, 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)phenyl]-6-fluorophenoxy]butanoic acid is sourced from PubChem (CID 121447337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).