2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid

C34H43F2NO3 — CID 54299132

IUPAC2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid
SMILESCCCCCCCCOc1c(-c2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C34H43F2NO3/c1-3-5-7-9-11-13-15-25-16-21-30(37-24-25)27-19-17-26(18-20-27)28-23-29(34(38)39)31(35)32(36)33(28)40-22-14-12-10-8-6-4-2/h16-21,23-24H,3-15,22H2,1-2H3,(H,38,39)
InChIKeySCYFFQTVQRZWLV-UHFFFAOYSA-N
MW551.72 g/mol
LogP10.03
Rot. Bonds18

About 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid

2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid (PubChem CID 54299132) has the molecular formula C34H43F2NO3 and a molecular weight of 551.72 g/mol. Its IUPAC name is 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid.

Molecular Properties

Compound Name2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid
PubChem CID54299132
Molecular FormulaC34H43F2NO3
Molecular Weight551.72 g/mol
Exact Mass551.32
IUPAC Name2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid
SMILESCCCCCCCCOc1c(-c2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc(C(=O)O)c(F)c1F
InChIInChI=1S/C34H43F2NO3/c1-3-5-7-9-11-13-15-25-16-21-30(37-24-25)27-19-17-26(18-20-27)28-23-29(34(38)39)31(35)32(36)33(28)40-22-14-12-10-8-6-4-2/h16-21,23-24H,3-15,22H2,1-2H3,(H,38,39)
InChIKeySCYFFQTVQRZWLV-UHFFFAOYSA-N
XLogP10.03
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.72
LogP ≤ 510.03
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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Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid?
The IUPAC name of 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid (CID 54299132) is 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid.
What is the SMILES notation for 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid?
The canonical SMILES for 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid is CCCCCCCCOc1c(-c2ccc(-c3ccc(CCCCCCCC)cn3)cc2)cc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid?
The InChIKey is SCYFFQTVQRZWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F2NO3/c1-3-5-7-9-11-13-15-25-16-21-30(37-24-25)27-19-17-26(18-20-27)28-23-29(34(38)39)31(35)32(36)33(28)40-22-14-12-10-8-6-4-2/h16-21,23-24H,3-15,22H2,1-2H3,(H,38,39).
What are the key properties of 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid?
2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid has a molecular weight of 551.72 g/mol, XLogP of 10.03, 18 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-octoxy-5-[4-(5-octyl-2-pyridinyl)phenyl]benzoic acid is sourced from PubChem (CID 54299132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).