2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid

C31H46N2O4 — CID 51001702

IUPAC2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C31H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-28-23-18-17-22-27(28)33-30(34)29-26(31(35)36)21-20-24-32-29/h17-18,20-24H,2-16,19,25H2,1H3,(H,33,34)(H,35,36)
InChIKeyBNTOVAHUHYWJBH-UHFFFAOYSA-N
MW510.72 g/mol
LogP8.67
Rot. Bonds21

About 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid

2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 51001702) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID51001702
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C31H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-28-23-18-17-22-27(28)33-30(34)29-26(31(35)36)21-20-24-32-29/h17-18,20-24H,2-16,19,25H2,1H3,(H,33,34)(H,35,36)
InChIKeyBNTOVAHUHYWJBH-UHFFFAOYSA-N
XLogP8.67
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 58.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(2-hexadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001704
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001703
2-hexoxy-N-[2-(3-phenylpropoxy)phenyl]benzamide
CID 17131458
2-(pentylcarbamoyl)pyridine-3-carboxylic acid
CID 63614748
2-[(2-methylphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 53270686
2-dodecoxybenzoic acid;nickel
CID 87443191
2-nonoxybenzoic acid;zinc
CID 70396181
calcium;2-hexadecoxybenzoic acid;hydride
CID 173426862
N-(2-ethoxyphenyl)-3-hydroxypyridine-2-carboxamide
CID 54860891
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[[2-(methylaminomethyl)phenyl]carbamoyl]pyridine-3-carboxylic acid
CID 63615270
2-[(4,5-dimethyl-2-tetradecoxyphenyl)carbamoyl]benzoic acid
CID 51000555

Frequently Asked Questions

What is the IUPAC name of 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (CID 51001702) is 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is CCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is BNTOVAHUHYWJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-37-28-23-18-17-22-27(28)33-30(34)29-26(31(35)36)21-20-24-32-29/h17-18,20-24H,2-16,19,25H2,1H3,(H,33,34)(H,35,36).
What are the key properties of 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 510.72 g/mol, XLogP of 8.67, 21 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51001702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).