2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid

C30H43NO4 — CID 51000555

IUPAC2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1cc(C)c(C)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C30H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-35-28-22-24(3)23(2)21-27(28)31-29(32)25-18-15-16-19-26(25)30(33)34/h15-16,18-19,21-22H,4-14,17,20H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyWMGWTNWJDMLGMY-UHFFFAOYSA-N
MW481.68 g/mol
LogP8.33
Rot. Bonds17

About 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid

2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid (PubChem CID 51000555) has the molecular formula C30H43NO4 and a molecular weight of 481.68 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
PubChem CID51000555
Molecular FormulaC30H43NO4
Molecular Weight481.68 g/mol
Exact Mass481.32
IUPAC Name2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1cc(C)c(C)cc1NC(=O)c1ccccc1C(=O)O
InChIInChI=1S/C30H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-35-28-22-24(3)23(2)21-27(28)31-29(32)25-18-15-16-19-26(25)30(33)34/h15-16,18-19,21-22H,4-14,17,20H2,1-3H3,(H,31,32)(H,33,34)
InChIKeyWMGWTNWJDMLGMY-UHFFFAOYSA-N
XLogP8.33
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.68
LogP ≤ 58.33
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-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
N-(2,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946491
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid
CID 174604563
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
N-(3,4-dimethylphenyl)-2-pentoxybenzamide
CID 4946489
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
2-pentoxybenzoic acid;hydrochloride
CID 70416265

Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid?
The IUPAC name of 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid (CID 51000555) is 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid.
What is the SMILES notation for 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid?
The canonical SMILES for 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid is CCCCCCCCCCCCCCOc1cc(C)c(C)cc1NC(=O)c1ccccc1C(=O)O.
What is the InChIKey of 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid?
The InChIKey is WMGWTNWJDMLGMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43NO4/c1-4-5-6-7-8-9-10-11-12-13-14-17-20-35-28-22-24(3)23(2)21-27(28)31-29(32)25-18-15-16-19-26(25)30(33)34/h15-16,18-19,21-22H,4-14,17,20H2,1-3H3,(H,31,32)(H,33,34).
What are the key properties of 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid?
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid has a molecular weight of 481.68 g/mol, XLogP of 8.33, 17 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid is sourced from PubChem (CID 51000555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).