2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one

C36H46F2O4 — CID 67709694

IUPAC2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccccc1-c1ccc(O)cc1.CCCCCCCCc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C21H26O2.C15H20F2O2/c1-2-3-4-5-6-7-12-21(23)20-11-9-8-10-19(20)17-13-15-18(22)16-14-17;1-2-3-4-5-6-7-8-11-9-10-12(15(18)19)14(17)13(11)16/h8-11,13-16,22H,2-7,12H2,1H3;9-10H,2-8H2,1H3,(H,18,19)
InChIKeyOFYXWMNNNWIRMU-UHFFFAOYSA-N
MW580.76 g/mol
LogP10.56
Rot. Bonds17

About 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one

2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one (PubChem CID 67709694) has the molecular formula C36H46F2O4 and a molecular weight of 580.76 g/mol. Its IUPAC name is 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one.

Molecular Properties

Compound Name2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one
PubChem CID67709694
Molecular FormulaC36H46F2O4
Molecular Weight580.76 g/mol
Exact Mass580.34
IUPAC Name2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one
SMILESCCCCCCCCC(=O)c1ccccc1-c1ccc(O)cc1.CCCCCCCCc1ccc(C(=O)O)c(F)c1F
InChIInChI=1S/C21H26O2.C15H20F2O2/c1-2-3-4-5-6-7-12-21(23)20-11-9-8-10-19(20)17-13-15-18(22)16-14-17;1-2-3-4-5-6-7-8-11-9-10-12(15(18)19)14(17)13(11)16/h8-11,13-16,22H,2-7,12H2,1H3;9-10H,2-8H2,1H3,(H,18,19)
InChIKeyOFYXWMNNNWIRMU-UHFFFAOYSA-N
XLogP10.56
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.76
LogP ≤ 510.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2,3-difluoro-4-pentylbenzoic acid
CID 19103630
2-(4-octylphenyl)benzoic acid
CID 23035037
4-hydroxy-2-octadecylbenzoic acid
CID 23112599
4-hydroxy-2-pentadecylbenzoic acid
CID 69021357
3-decanoyl-2-hydroxybenzoic acid
CID 54281458
azane;2-octylbenzoic acid
CID 70171834
CID 159889030
CID 159889030
fluorobenzene;2-pentylbenzoic acid
CID 174772828
4-hydroxy-2-pentylbenzoic acid
CID 23618603
4-dodecyl-2,3-dihydroxybenzoic acid
CID 21475788
magnesium;2-hexylbenzoic acid;hydride
CID 173426888
1-(2-octadecylphenyl)butan-1-one
CID 174561443

Frequently Asked Questions

What is the IUPAC name of 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one?
The IUPAC name of 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one (CID 67709694) is 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one.
What is the SMILES notation for 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one?
The canonical SMILES for 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one is CCCCCCCCC(=O)c1ccccc1-c1ccc(O)cc1.CCCCCCCCc1ccc(C(=O)O)c(F)c1F.
What is the InChIKey of 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one?
The InChIKey is OFYXWMNNNWIRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O2.C15H20F2O2/c1-2-3-4-5-6-7-12-21(23)20-11-9-8-10-19(20)17-13-15-18(22)16-14-17;1-2-3-4-5-6-7-8-11-9-10-12(15(18)19)14(17)13(11)16/h8-11,13-16,22H,2-7,12H2,1H3;9-10H,2-8H2,1H3,(H,18,19).
What are the key properties of 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one?
2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one has a molecular weight of 580.76 g/mol, XLogP of 10.56, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-difluoro-4-octylbenzoic acid;1-[2-(4-hydroxyphenyl)phenyl]nonan-1-one is sourced from PubChem (CID 67709694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).