5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid

C23H27ClF2O3 — CID 158208485

IUPAC5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(C2=C3OC(C)(C)CC3=CC(Cl)C2C)cc1F
InChIInChI=1S/C23H27ClF2O3/c1-12(6-5-7-19(27)28)20-17(25)9-14(10-18(20)26)21-13(2)16(24)8-15-11-23(3,4)29-22(15)21/h8-10,12-13,16H,5-7,11H2,1-4H3,(H,27,28)
InChIKeyGBTXBAIZPCAPNR-UHFFFAOYSA-N
MW424.92 g/mol
LogP6.42
Rot. Bonds6

About 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid

5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (PubChem CID 158208485) has the molecular formula C23H27ClF2O3 and a molecular weight of 424.92 g/mol. Its IUPAC name is 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.

Molecular Properties

Compound Name5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
PubChem CID158208485
Molecular FormulaC23H27ClF2O3
Molecular Weight424.92 g/mol
Exact Mass424.16
IUPAC Name5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid
SMILESCC(CCCC(=O)O)c1c(F)cc(C2=C3OC(C)(C)CC3=CC(Cl)C2C)cc1F
InChIInChI=1S/C23H27ClF2O3/c1-12(6-5-7-19(27)28)20-17(25)9-14(10-18(20)26)21-13(2)16(24)8-15-11-23(3,4)29-22(15)21/h8-10,12-13,16H,5-7,11H2,1-4H3,(H,27,28)
InChIKeyGBTXBAIZPCAPNR-UHFFFAOYSA-N
XLogP6.42
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.92
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The IUPAC name of 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid (CID 158208485) is 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid.
What is the SMILES notation for 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The canonical SMILES for 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is CC(CCCC(=O)O)c1c(F)cc(C2=C3OC(C)(C)CC3=CC(Cl)C2C)cc1F.
What is the InChIKey of 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
The InChIKey is GBTXBAIZPCAPNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClF2O3/c1-12(6-5-7-19(27)28)20-17(25)9-14(10-18(20)26)21-13(2)16(24)8-15-11-23(3,4)29-22(15)21/h8-10,12-13,16H,5-7,11H2,1-4H3,(H,27,28).
What are the key properties of 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid?
5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid has a molecular weight of 424.92 g/mol, XLogP of 6.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(5-chloro-2,2,6-trimethyl-5,6-dihydro-3H-1-benzofuran-7-yl)-2,6-difluorophenyl]hexanoic acid is sourced from PubChem (CID 158208485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).