2-(naphthalen-1-ylcarbamoyl)benzoic acid

C36H26N2O6 — CID 67617466

IUPAC2-(naphthalen-1-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12.O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/2C18H13NO3/c2*20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h2*1-11H,(H,19,20)(H,21,22)
InChIKeyBJAGEAKFMOLBRU-UHFFFAOYSA-N
MW582.61 g/mol
LogP7.58
Rot. Bonds6

About 2-(naphthalen-1-ylcarbamoyl)benzoic acid

2-(naphthalen-1-ylcarbamoyl)benzoic acid (PubChem CID 67617466) has the molecular formula C36H26N2O6 and a molecular weight of 582.61 g/mol. Its IUPAC name is 2-(naphthalen-1-ylcarbamoyl)benzoic acid.

Molecular Properties

Compound Name2-(naphthalen-1-ylcarbamoyl)benzoic acid
PubChem CID67617466
Molecular FormulaC36H26N2O6
Molecular Weight582.61 g/mol
Exact Mass582.18
IUPAC Name2-(naphthalen-1-ylcarbamoyl)benzoic acid
SMILESO=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12.O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12
InChIInChI=1S/2C18H13NO3/c2*20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h2*1-11H,(H,19,20)(H,21,22)
InChIKeyBJAGEAKFMOLBRU-UHFFFAOYSA-N
XLogP7.58
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.61
LogP ≤ 57.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

3-(naphthalen-1-ylcarbamoyl)pyridine-2-carboxylic acid
CID 71396226
2-[[4-[2-(naphthalen-1-ylamino)-2-oxoethyl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785296
2-fluoro-3-methyl-N-naphthalen-1-ylbenzamide
CID 80710420
2-[[4-[1-(naphthalen-1-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 22785226
N-(2-iodophenyl)naphthalene-1-carboxamide
CID 11660752
2-N-naphthalen-1-yl-1-N-(4-nitrophenyl)benzene-1,2-dicarboxamide
CID 6610544
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2,5-dichloro-N-naphthalen-1-ylbenzamide
CID 2166526
2-(naphthalen-1-ylcarbamoylamino)thiophene-3-carboxylic acid
CID 16771814
5-bromo-2-(naphthalene-1-carbonylamino)benzoic acid
CID 10090515
1-naphthalen-1-yl-3-[2-(naphthalen-1-ylcarbamoylamino)phenyl]urea
CID 177491059
1-naphthalen-1-yl-3-[5-(naphthalen-1-ylcarbamoylamino)naphthalen-1-yl]urea
CID 27190755

Frequently Asked Questions

What is the IUPAC name of 2-(naphthalen-1-ylcarbamoyl)benzoic acid?
The IUPAC name of 2-(naphthalen-1-ylcarbamoyl)benzoic acid (CID 67617466) is 2-(naphthalen-1-ylcarbamoyl)benzoic acid.
What is the SMILES notation for 2-(naphthalen-1-ylcarbamoyl)benzoic acid?
The canonical SMILES for 2-(naphthalen-1-ylcarbamoyl)benzoic acid is O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12.O=C(O)c1ccccc1C(=O)Nc1cccc2ccccc12.
What is the InChIKey of 2-(naphthalen-1-ylcarbamoyl)benzoic acid?
The InChIKey is BJAGEAKFMOLBRU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H13NO3/c2*20-17(14-9-3-4-10-15(14)18(21)22)19-16-11-5-7-12-6-1-2-8-13(12)16/h2*1-11H,(H,19,20)(H,21,22).
What are the key properties of 2-(naphthalen-1-ylcarbamoyl)benzoic acid?
2-(naphthalen-1-ylcarbamoyl)benzoic acid has a molecular weight of 582.61 g/mol, XLogP of 7.58, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(naphthalen-1-ylcarbamoyl)benzoic acid is sourced from PubChem (CID 67617466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).