2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid

C36H54FNO4 — CID 51000553

IUPAC2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)c2cccc(F)c2C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H54FNO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-42-32-28(36(5,6)7)24-26(35(2,3)4)25-30(32)38-33(39)27-21-20-22-29(37)31(27)34(40)41/h20-22,24-25H,8-19,23H2,1-7H3,(H,38,39)(H,40,41)
InChIKeyVOQANXXQQNYQRM-UHFFFAOYSA-N
MW583.83 g/mol
LogP10.45
Rot. Bonds17

About 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid

2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid (PubChem CID 51000553) has the molecular formula C36H54FNO4 and a molecular weight of 583.83 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid
PubChem CID51000553
Molecular FormulaC36H54FNO4
Molecular Weight583.83 g/mol
Exact Mass583.40
IUPAC Name2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)c2cccc(F)c2C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C36H54FNO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-42-32-28(36(5,6)7)24-26(35(2,3)4)25-30(32)38-33(39)27-21-20-22-29(37)31(27)34(40)41/h20-22,24-25H,8-19,23H2,1-7H3,(H,38,39)(H,40,41)
InChIKeyVOQANXXQQNYQRM-UHFFFAOYSA-N
XLogP10.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.83
LogP ≤ 510.45
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

4-[(3,5-ditert-butyl-4-pentoxybenzoyl)amino]benzoic acid
CID 24785721
2-butoxy-3-fluorobenzoic acid
CID 62648647
2-fluoro-N-(3-hexoxyphenyl)benzamide
CID 17094825
3,5-difluoro-4-hexoxybenzoic acid
CID 63183875
(2-butoxy-3,5-ditert-butylphenyl)boronic acid
CID 22345412
2-(2,2-dimethylheptan-3-yloxycarbonyl)-6-fluorobenzoic acid
CID 69125012
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
7-(3,5-ditert-butyl-2-octoxyphenyl)-3-methylocta-2,4,6-trienoic acid
CID 85060850
2,3,5,6-tetrafluoro-4-octoxybenzoic acid
CID 14793573
3-fluoro-2-(4-methoxybutoxy)benzoic acid
CID 104647732
2-heptoxy-3-methylbenzoic acid
CID 54560597
diethyl-[2-[4-[(3-fluoro-2-octoxybenzoyl)amino]benzoyl]oxyethyl]-methylazanium bromide
CID 154676379

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid?
The IUPAC name of 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid (CID 51000553) is 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid.
What is the SMILES notation for 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid?
The canonical SMILES for 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid is CCCCCCCCCCCCCCOc1c(NC(=O)c2cccc(F)c2C(=O)O)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid?
The InChIKey is VOQANXXQQNYQRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54FNO4/c1-8-9-10-11-12-13-14-15-16-17-18-19-23-42-32-28(36(5,6)7)24-26(35(2,3)4)25-30(32)38-33(39)27-21-20-22-29(37)31(27)34(40)41/h20-22,24-25H,8-19,23H2,1-7H3,(H,38,39)(H,40,41).
What are the key properties of 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid?
2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid has a molecular weight of 583.83 g/mol, XLogP of 10.45, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-2-tetradecoxyphenyl)carbamoyl]-6-fluorobenzoic acid is sourced from PubChem (CID 51000553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).