3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid

C27H35FO5 — CID 70358701

IUPAC3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)OCC(C)CC)cc2)c1F
InChIInChI=1S/C27H35FO5/c1-4-6-7-8-9-10-17-32-23-16-15-22(26(29)30)24(25(23)28)20-11-13-21(14-12-20)27(31)33-18-19(3)5-2/h11-16,19H,4-10,17-18H2,1-3H3,(H,29,30)
InChIKeyIIHADFRHGYOWPA-UHFFFAOYSA-N
MW458.57 g/mol
LogP7.13
Rot. Bonds14

About 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid

3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid (PubChem CID 70358701) has the molecular formula C27H35FO5 and a molecular weight of 458.57 g/mol. Its IUPAC name is 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid.

Molecular Properties

Compound Name3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
PubChem CID70358701
Molecular FormulaC27H35FO5
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid
SMILESCCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)OCC(C)CC)cc2)c1F
InChIInChI=1S/C27H35FO5/c1-4-6-7-8-9-10-17-32-23-16-15-22(26(29)30)24(25(23)28)20-11-13-21(14-12-20)27(31)33-18-19(3)5-2/h11-16,19H,4-10,17-18H2,1-3H3,(H,29,30)
InChIKeyIIHADFRHGYOWPA-UHFFFAOYSA-N
XLogP7.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.57
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-decoxy-3-fluoro-2-[4-[4-[(2S)-2-methylbutoxy]phenyl]phenyl]benzoic acid
CID 70433276
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
decyl 4-[3-fluoro-4-[(6S)-6-methyloctoxy]phenyl]benzoate
CID 14692467
[(2S)-2-methylbutyl] 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 67895256
2-methylbutyl 3-fluoro-4-[4-(3-fluoro-4-tetradecoxybenzoyl)oxyphenyl]benzoate
CID 70398050
2-methylbutyl 4-(4-octylphenyl)benzoate
CID 2851943
[(2S)-2-methylbutyl] 2-chloro-4-[4-(3-chloro-4-octoxyphenyl)benzoyl]oxybenzoate
CID 14533682
[2-chloro-4-(2-methylbutoxycarbonyl)phenyl] 2-fluoro-4-(4-octoxyphenyl)benzoate
CID 102342065
[(2S)-2-methylbutyl] 4-[2-(4-octoxyphenyl)ethynyl]benzoate
CID 102437385
[3-fluoro-4-(2-methylbutoxycarbonyl)phenyl] 4-(4-dodecoxybenzoyl)oxy-2-fluorobenzoate
CID 14204860
2-fluoro-3-[4-[(2R)-octan-2-yl]oxycarbonylphenyl]-4-tridecanoyloxybenzoic acid
CID 54503240

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid?
The IUPAC name of 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid (CID 70358701) is 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid.
What is the SMILES notation for 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid?
The canonical SMILES for 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid is CCCCCCCCOc1ccc(C(=O)O)c(-c2ccc(C(=O)OCC(C)CC)cc2)c1F.
What is the InChIKey of 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid?
The InChIKey is IIHADFRHGYOWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35FO5/c1-4-6-7-8-9-10-17-32-23-16-15-22(26(29)30)24(25(23)28)20-11-13-21(14-12-20)27(31)33-18-19(3)5-2/h11-16,19H,4-10,17-18H2,1-3H3,(H,29,30).
What are the key properties of 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid?
3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid has a molecular weight of 458.57 g/mol, XLogP of 7.13, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-(2-methylbutoxycarbonyl)phenyl]-4-octoxybenzoic acid is sourced from PubChem (CID 70358701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).