4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid

C19H15ClF2O4 — CID 121447158

IUPAC4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2o1
InChIInChI=1S/C19H15ClF2O4/c1-10-5-12-6-13(20)9-14(18(12)26-10)11-7-15(21)19(16(22)8-11)25-4-2-3-17(23)24/h5-9H,2-4H2,1H3,(H,23,24)
InChIKeyDKOHKUJXOWVBNS-UHFFFAOYSA-N
MW380.77 g/mol
LogP5.58
Rot. Bonds6

About 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid

4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (PubChem CID 121447158) has the molecular formula C19H15ClF2O4 and a molecular weight of 380.77 g/mol. Its IUPAC name is 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
PubChem CID121447158
Molecular FormulaC19H15ClF2O4
Molecular Weight380.77 g/mol
Exact Mass380.06
IUPAC Name4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid
SMILESCc1cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2o1
InChIInChI=1S/C19H15ClF2O4/c1-10-5-12-6-13(20)9-14(18(12)26-10)11-7-15(21)19(16(22)8-11)25-4-2-3-17(23)24/h5-9H,2-4H2,1H3,(H,23,24)
InChIKeyDKOHKUJXOWVBNS-UHFFFAOYSA-N
XLogP5.58
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.77
LogP ≤ 55.58
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

(E)-3-[7-(3,5-Diisopropyl-2-propoxy-phenyl)-benzofuran-2-yl]-but-2-enoic acid
CID 10202323
(Z)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-2-fluoro-but-2-enoic acid
CID 10204841
(E)-3-{7-[2-(3-Fluoro-propoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10225147
(E)-3-{7-[3,5-Diisopropyl-2-(2,2,2-trifluoro-ethoxy)-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10226478
(E)-3-[7-(2-Ethoxy-3,5-diisopropyl-phenyl)-benzofuran-2-yl]-but-2-enoic acid
CID 10294771
(E)-3-{7-[2-(2,2-Difluoro-ethoxy)-3,5-diisopropyl-phenyl]-benzofuran-2-yl}-but-2-enoic acid
CID 10297135
3-{4-[2-(Benzyloxy)-5-chloro-phenyl]-2-oxo-2,5-dihydro-furan-3-yl}-benzoic Acid
CID 11154379
3-{3-[2-(Benzyloxy)-5-chloro-phenyl]-2-oxo-2,5-dihydro-furan-4-yl}-benzoic Acid
CID 11223916
2H-1-Benzopyran-2-one, 4-(5-chloro-2-benzofuranyl)-7-methoxy-
CID 1784236
(Z)-3-[7-(2-Butoxy-3,5-diisopropyl-phenyl)-benzofuran-2-yl]-2-fluoro-but-2-enoic acid
CID 44287715
3-[5-[2-Chloro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid
CID 134133275
3-[5-[2-Fluoro-5-(trifluoromethoxy)phenyl]-1-benzofuran-2-yl]propanoic acid
CID 134134229

Frequently Asked Questions

What is the IUPAC name of 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The IUPAC name of 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid (CID 121447158) is 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid.
What is the SMILES notation for 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The canonical SMILES for 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is Cc1cc2cc(Cl)cc(-c3cc(F)c(OCCCC(=O)O)c(F)c3)c2o1.
What is the InChIKey of 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
The InChIKey is DKOHKUJXOWVBNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2O4/c1-10-5-12-6-13(20)9-14(18(12)26-10)11-7-15(21)19(16(22)8-11)25-4-2-3-17(23)24/h5-9H,2-4H2,1H3,(H,23,24).
What are the key properties of 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid?
4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid has a molecular weight of 380.77 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5-chloro-2-methyl-1-benzofuran-7-yl)-2,6-difluorophenoxy]butanoic acid is sourced from PubChem (CID 121447158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).