2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate

C21H16NO4- — CID 54689408

IUPAC2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate
SMILESO=C(O)c1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1[O-]
InChIInChI=1S/C21H17NO4/c23-19-13-7-5-11-17(19)20(24)22(14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)21(25)26/h1-13,23H,14H2,(H,25,26)/p-1
InChIKeyQGDGIUKHQZBUNW-UHFFFAOYSA-M
MW346.36 g/mol
LogP3.31
Rot. Bonds5

About 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate

2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate (PubChem CID 54689408) has the molecular formula C21H16NO4- and a molecular weight of 346.36 g/mol. Its IUPAC name is 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate.

Molecular Properties

Compound Name2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate
PubChem CID54689408
Molecular FormulaC21H16NO4-
Molecular Weight346.36 g/mol
Exact Mass346.11
IUPAC Name2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate
SMILESO=C(O)c1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1[O-]
InChIInChI=1S/C21H17NO4/c23-19-13-7-5-11-17(19)20(24)22(14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)21(25)26/h1-13,23H,14H2,(H,25,26)/p-1
InChIKeyQGDGIUKHQZBUNW-UHFFFAOYSA-M
XLogP3.31
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.36
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

copper bis(2-carboxyphenolate)
CID 54683201
2-carboxyphenolate;gold(1+)
CID 54682314
potassium 2-carboxyphenolate
CID 23689489
dimagnesium;tetrakis(2-carboxyphenolate)
CID 158207180
dicalcium bis(2-carboxyphenolate)
CID 158572383
magnesium tris(2-carboxyphenolate)
CID 54714197
dilithium bis(2-carboxyphenolate)
CID 54690284
triazanium;tris(2-carboxyphenolate)
CID 172802459
magnesium bis(2-carboxyphenolate)
CID 54684589
2-carboxyphenolate carbonate
CID 54676053
magnesium;bis(2-carboxyphenolate);trihydrate
CID 172729284
2-[(4-methoxyphenyl)methyl-(thiophene-2-carbonyl)amino]benzoic acid
CID 1034525

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate?
The IUPAC name of 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate (CID 54689408) is 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate.
What is the SMILES notation for 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate?
The canonical SMILES for 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate is O=C(O)c1ccccc1N(Cc1ccccc1)C(=O)c1ccccc1[O-].
What is the InChIKey of 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate?
The InChIKey is QGDGIUKHQZBUNW-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H17NO4/c23-19-13-7-5-11-17(19)20(24)22(14-15-8-2-1-3-9-15)18-12-6-4-10-16(18)21(25)26/h1-13,23H,14H2,(H,25,26)/p-1.
What are the key properties of 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate?
2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate has a molecular weight of 346.36 g/mol, XLogP of 3.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-carboxyphenyl)carbamoyl]phenolate is sourced from PubChem (CID 54689408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).