2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid

C19H21NO5 — CID 28673126

IUPAC2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cccc(OCC(C)C)c2)cc(C(=O)O)c1O
InChIInChI=1S/C19H21NO5/c1-11(2)10-25-15-6-4-5-13(8-15)18(22)20-14-7-12(3)17(21)16(9-14)19(23)24/h4-9,11,21H,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyYIAIBZZSQNLIQM-UHFFFAOYSA-N
MW343.38 g/mol
LogP3.69
Rot. Bonds6

About 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid

2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid (PubChem CID 28673126) has the molecular formula C19H21NO5 and a molecular weight of 343.38 g/mol. Its IUPAC name is 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
PubChem CID28673126
Molecular FormulaC19H21NO5
Molecular Weight343.38 g/mol
Exact Mass343.14
IUPAC Name2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid
SMILESCc1cc(NC(=O)c2cccc(OCC(C)C)c2)cc(C(=O)O)c1O
InChIInChI=1S/C19H21NO5/c1-11(2)10-25-15-6-4-5-13(8-15)18(22)20-14-7-12(3)17(21)16(9-14)19(23)24/h4-9,11,21H,10H2,1-3H3,(H,20,22)(H,23,24)
InChIKeyYIAIBZZSQNLIQM-UHFFFAOYSA-N
XLogP3.69
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-hydroxy-3-methyl-5-[(3-propoxybenzoyl)amino]benzoic acid
CID 28672195
3-methyl-N-[3-(2-methylpropoxy)phenyl]benzamide
CID 17079530
N-(4-anilinophenyl)-2-[[3-(2-methylpropoxy)benzoyl]amino]benzamide
CID 17140337
N-[4-(2-methylpropoxy)phenyl]-3-propan-2-yloxybenzamide
CID 17142469
3-(2-methylpropoxy)-N-(3-propoxyphenyl)benzamide
CID 17140377
3-(2-methylpropoxy)-N-[3-[(2-phenoxyacetyl)amino]phenyl]benzamide
CID 17231448
N-[4-(2-methylpropoxy)phenyl]-3-phenylmethoxybenzamide
CID 17148534
3-(2-methylpropoxy)-N-(1H-pyrazol-4-yl)benzamide
CID 43429540
N-(4-ethylsulfonylphenyl)-3-(2-methylpropoxy)benzamide
CID 39862674
N-(4,5-dimethoxy-2-methylphenyl)-3-(2-methylpropoxy)benzamide
CID 7589542
3-(2-methylpropoxy)-N-[4-(2-phenylethoxy)phenyl]benzamide
CID 17140363
2-[[2-[4-[[3-(2-methylpropoxy)benzoyl]amino]phenyl]acetyl]amino]acetic acid
CID 119224311

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The IUPAC name of 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid (CID 28673126) is 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid.
What is the SMILES notation for 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The canonical SMILES for 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid is Cc1cc(NC(=O)c2cccc(OCC(C)C)c2)cc(C(=O)O)c1O.
What is the InChIKey of 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
The InChIKey is YIAIBZZSQNLIQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5/c1-11(2)10-25-15-6-4-5-13(8-15)18(22)20-14-7-12(3)17(21)16(9-14)19(23)24/h4-9,11,21H,10H2,1-3H3,(H,20,22)(H,23,24).
What are the key properties of 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid?
2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid has a molecular weight of 343.38 g/mol, XLogP of 3.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-methyl-5-[[3-(2-methylpropoxy)benzoyl]amino]benzoic acid is sourced from PubChem (CID 28673126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).