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

C35H54N2O4 — CID 51001703

IUPAC2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C35H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-41-32-27-22-21-26-31(32)37-34(38)33-30(35(39)40)25-24-28-36-33/h21-22,24-28H,2-20,23,29H2,1H3,(H,37,38)(H,39,40)
InChIKeyXSRAGRFNTYKHAY-UHFFFAOYSA-N
MW566.83 g/mol
LogP10.23
Rot. Bonds25

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

2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (PubChem CID 51001703) has the molecular formula C35H54N2O4 and a molecular weight of 566.83 g/mol. Its IUPAC name is 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
PubChem CID51001703
Molecular FormulaC35H54N2O4
Molecular Weight566.83 g/mol
Exact Mass566.41
IUPAC Name2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
SMILESCCCCCCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O
InChIInChI=1S/C35H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-41-32-27-22-21-26-31(32)37-34(38)33-30(35(39)40)25-24-28-36-33/h21-22,24-28H,2-20,23,29H2,1H3,(H,37,38)(H,39,40)
InChIKeyXSRAGRFNTYKHAY-UHFFFAOYSA-N
XLogP10.23
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds25
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.83
LogP ≤ 510.23
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-octadecoxyphenyl)carbamoyl]pyridine-3-carboxylic acid
CID 51001702
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-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid (CID 51001703) is 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is CCCCCCCCCCCCCCCCCCCCCCOc1ccccc1NC(=O)c1ncccc1C(=O)O.
What is the InChIKey of 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is XSRAGRFNTYKHAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-23-29-41-32-27-22-21-26-31(32)37-34(38)33-30(35(39)40)25-24-28-36-33/h21-22,24-28H,2-20,23,29H2,1H3,(H,37,38)(H,39,40).
What are the key properties of 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid?
2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 566.83 g/mol, XLogP of 10.23, 25 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-docosoxyphenyl)carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 51001703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).