2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid

C19H21NO4 — CID 85471935

IUPAC2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid
SMILESCC(C)(O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,24)12-11-13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(22)23/h3-10,24H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKNJGNZCXHGAVQC-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.34
Rot. Bonds6

About 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid

2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid (PubChem CID 85471935) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid
PubChem CID85471935
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid
SMILESCC(C)(O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1
InChIInChI=1S/C19H21NO4/c1-19(2,24)12-11-13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(22)23/h3-10,24H,11-12H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyKNJGNZCXHGAVQC-UHFFFAOYSA-N
XLogP3.34
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[4-(2-hydroxyethyl)phenyl]carbamoyl]benzoic acid
CID 61236618
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
2-[[4-(diethylamino)phenyl]carbamoyl]benzoic acid
CID 730395
2-[[4-(dimethylamino)phenyl]carbamoyl]benzoic acid
CID 4544849
2-[[4-[(E)-2-phenylethenyl]phenyl]carbamoyl]benzoic acid
CID 680540
2-[[4-(propylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 17218704
2-[[2-(phenylcarbamoyl)phenyl]carbamoyl]benzoic acid
CID 1008649
2-chloro-5-(3-hydroxy-3-methylbutyl)benzoic acid
CID 90229551
2-hydroxy-N-[4-(2-hydroxyethyl)phenyl]benzamide
CID 61221414
2-[[4-(2-methylphenyl)phenyl]carbamoyl]benzoic acid
CID 70637125
2-fluoro-N-(4-propylphenyl)benzamide
CID 8803034
N-[4-(2-aminoethyl)phenyl]-2-methylbenzamide
CID 28754496

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid (CID 85471935) is 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid is CC(C)(O)CCc1ccc(NC(=O)c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid?
The InChIKey is KNJGNZCXHGAVQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-19(2,24)12-11-13-7-9-14(10-8-13)20-17(21)15-5-3-4-6-16(15)18(22)23/h3-10,24H,11-12H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid?
2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid has a molecular weight of 327.38 g/mol, XLogP of 3.34, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(3-hydroxy-3-methylbutyl)phenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 85471935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).