4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid

C34H43FO4 — CID 70433276

IUPAC4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)c1F
InChIInChI=1S/C34H43FO4/c1-4-6-7-8-9-10-11-12-23-38-31-22-21-30(34(36)37)32(33(31)35)28-15-13-26(14-16-28)27-17-19-29(20-18-27)39-24-25(3)5-2/h13-22,25H,4-12,23-24H2,1-3H3,(H,36,37)/t25-/m0/s1
InChIKeyHUSGAQIMYBVIGE-VWLOTQADSA-N
MW534.71 g/mol
LogP9.80
Rot. Bonds17

About 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid

4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid (PubChem CID 70433276) has the molecular formula C34H43FO4 and a molecular weight of 534.71 g/mol. Its IUPAC name is 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
PubChem CID70433276
Molecular FormulaC34H43FO4
Molecular Weight534.71 g/mol
Exact Mass534.31
IUPAC Name4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
SMILESCCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)c1F
InChIInChI=1S/C34H43FO4/c1-4-6-7-8-9-10-11-12-23-38-31-22-21-30(34(36)37)32(33(31)35)28-15-13-26(14-16-28)27-17-19-29(20-18-27)39-24-25(3)5-2/h13-22,25H,4-12,23-24H2,1-3H3,(H,36,37)/t25-/m0/s1
InChIKeyHUSGAQIMYBVIGE-VWLOTQADSA-N
XLogP9.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 59.80
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

3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
CID 70358701
3-bromo-2-[4-[4-(2-methylbutoxy)phenyl]phenyl]-4-octylbenzoic acid
CID 70347655
2-(4-decoxyphenyl)-3-fluoro-4-hydroxybenzoic acid
CID 19933694
2-fluoro-4-(4-nonoxyphenyl)benzoic acid
CID 56621953
(2,3-difluoro-4-heptoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 14495670
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
(2R)-2-methyl-3-[4-(4-octoxyphenyl)phenoxy]propan-1-ol
CID 54305802
1-decoxy-4-[4-(6-methyloctoxy)phenyl]benzene
CID 67920503
[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
CID 102342065
4-decoxy-2-hexoxybenzoic acid
CID 141156533
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089

Frequently Asked Questions

What is the IUPAC name of 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid?
The IUPAC name of 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid (CID 70433276) is 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid.
What is the SMILES notation for 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid?
The canonical SMILES for 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid is CCCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(-c3ccc(OC[C@@H](C)CC)cc3)cc2)c1F.
What is the InChIKey of 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid?
The InChIKey is HUSGAQIMYBVIGE-VWLOTQADSA-N. The full InChI is InChI=1S/C34H43FO4/c1-4-6-7-8-9-10-11-12-23-38-31-22-21-30(34(36)37)32(33(31)35)28-15-13-26(14-16-28)27-17-19-29(20-18-27)39-24-25(3)5-2/h13-22,25H,4-12,23-24H2,1-3H3,(H,36,37)/t25-/m0/s1.
What are the key properties of 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid?
4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid has a molecular weight of 534.71 g/mol, XLogP of 9.80, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid is sourced from PubChem (CID 70433276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).