2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid

C36H46N2O6 — CID 174759262

IUPAC2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)c2ccccc2C(=O)O)cccc1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C36H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-43-33-31(36(42)44-26-27-21-23-28(37)24-22-27)19-16-20-32(33)38-34(39)29-17-13-14-18-30(29)35(40)41/h13-14,16-24H,2-12,15,25-26,37H2,1H3,(H,38,39)(H,40,41)
InChIKeyFWGRDMIAIYMFJW-UHFFFAOYSA-N
MW602.77 g/mol
LogP8.66
Rot. Bonds20

About 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid

2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid (PubChem CID 174759262) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid
PubChem CID174759262
Molecular FormulaC36H46N2O6
Molecular Weight602.77 g/mol
Exact Mass602.34
IUPAC Name2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid
SMILESCCCCCCCCCCCCCCOc1c(NC(=O)c2ccccc2C(=O)O)cccc1C(=O)OCc1ccc(N)cc1
InChIInChI=1S/C36H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-43-33-31(36(42)44-26-27-21-23-28(37)24-22-27)19-16-20-32(33)38-34(39)29-17-13-14-18-30(29)35(40)41/h13-14,16-24H,2-12,15,25-26,37H2,1H3,(H,38,39)(H,40,41)
InChIKeyFWGRDMIAIYMFJW-UHFFFAOYSA-N
XLogP8.66
TPSA127.95 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.77
LogP ≤ 58.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555
dibenzyl 4-hydroxybenzene-1,2-dicarboxylate;dihexyl 4-hydroxybenzene-1,2-dicarboxylate;phthalic acid
CID 159562956
2-[(4-decoxyphenyl)carbamoyl]benzoic acid
CID 51001456
2-[(3-undecoxyphenyl)carbamoyl]benzoic acid
CID 51001454
ethene;2-octoxycarbonylbenzoic acid
CID 157320546
3-amino-2-pentoxybenzoic acid
CID 112579762
2-[[2-[(4-amino-3-tetradecoxyanilino)methyl]phenyl]carbamoyl]benzoic acid
CID 174604563
ethyl 2-[(4-hexoxybenzoyl)amino]benzoate
CID 19170768
2-[(2-pentoxybenzoyl)amino]benzamide
CID 4946529
2-(naphthalen-1-ylcarbamoyl)benzoic acid
CID 67617466
4-amino-2-hexoxycarbonylbenzoic acid
CID 101454574
2-[2-[2-(2-octoxyethoxy)ethoxy]ethoxycarbonyl]benzoic acid
CID 141493838

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid (CID 174759262) is 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid is CCCCCCCCCCCCCCOc1c(NC(=O)c2ccccc2C(=O)O)cccc1C(=O)OCc1ccc(N)cc1.
What is the InChIKey of 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid?
The InChIKey is FWGRDMIAIYMFJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-2-3-4-5-6-7-8-9-10-11-12-15-25-43-33-31(36(42)44-26-27-21-23-28(37)24-22-27)19-16-20-32(33)38-34(39)29-17-13-14-18-30(29)35(40)41/h13-14,16-24H,2-12,15,25-26,37H2,1H3,(H,38,39)(H,40,41).
What are the key properties of 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid?
2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid has a molecular weight of 602.77 g/mol, XLogP of 8.66, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(4-aminophenyl)methoxycarbonyl]-2-tetradecoxyphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 174759262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).