[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate

C33H25N5O5 — CID 21053732

IUPAC[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate
SMILESCc1ccccc1NC(=O)c1cc(OC(=O)c2ccccc2N(C)C(=O)n2nnc3ccccc32)c2ccccc2c1O
InChIInChI=1S/C33H25N5O5/c1-20-11-3-7-15-25(20)34-31(40)24-19-29(21-12-4-5-13-22(21)30(24)39)43-32(41)23-14-6-9-17-27(23)37(2)33(42)38-28-18-10-8-16-26(28)35-36-38/h3-19,39H,1-2H3,(H,34,40)
InChIKeyQROHIRIVABHFHQ-UHFFFAOYSA-N
MW571.59 g/mol
LogP6.17
Rot. Bonds5

About [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate

[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate (PubChem CID 21053732) has the molecular formula C33H25N5O5 and a molecular weight of 571.59 g/mol. Its IUPAC name is [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate.

Molecular Properties

Compound Name[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate
PubChem CID21053732
Molecular FormulaC33H25N5O5
Molecular Weight571.59 g/mol
Exact Mass571.19
IUPAC Name[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate
SMILESCc1ccccc1NC(=O)c1cc(OC(=O)c2ccccc2N(C)C(=O)n2nnc3ccccc32)c2ccccc2c1O
InChIInChI=1S/C33H25N5O5/c1-20-11-3-7-15-25(20)34-31(40)24-19-29(21-12-4-5-13-22(21)30(24)39)43-32(41)23-14-6-9-17-27(23)37(2)33(42)38-28-18-10-8-16-26(28)35-36-38/h3-19,39H,1-2H3,(H,34,40)
InChIKeyQROHIRIVABHFHQ-UHFFFAOYSA-N
XLogP6.17
TPSA126.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.59
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] N-propan-2-ylcarbamate
CID 59938515
1-hydroxy-4-methyl-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 20719420
methyl 2-[[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]oxycarbonyl-[(4-methyl-5-sulfanyl-5H-tetrazol-1-yl)methyl]amino]acetate
CID 21353388
N-[2-(benzotriazole-1-carbonyl)phenyl]acetamide
CID 3356312
4-(benzotriazol-1-ylmethyl)-N-(2-methylphenyl)benzamide
CID 8872279
1-hydroxy-4-[[4-(hydroxymethyl)-4-methyl-2-(2-methylphenyl)-5-oxopyrazolidin-1-yl]methoxy]-N-(2-methylphenyl)naphthalene-2-carboxamide
CID 59899928
2-amino-4,5-dimethoxy-N-(2-methylphenyl)benzamide
CID 14127147
N-(2-methylphenyl)-2-phenylquinoline-4-carboxamide
CID 769490
2-amino-N-(2-methylphenyl)quinoline-4-carboxamide
CID 62154395
4-amino-3-hydroxy-N-(2-methylphenyl)naphthalene-2-carboxamide;3-amino-4-methoxybenzamide
CID 145216667
N-(2-methylphenyl)-2-(propan-2-ylamino)benzamide
CID 63107622
3-[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl]sulfanylpropanoic acid
CID 23556561

Frequently Asked Questions

What is the IUPAC name of [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate?
The IUPAC name of [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate (CID 21053732) is [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate.
What is the SMILES notation for [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate?
The canonical SMILES for [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate is Cc1ccccc1NC(=O)c1cc(OC(=O)c2ccccc2N(C)C(=O)n2nnc3ccccc32)c2ccccc2c1O.
What is the InChIKey of [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate?
The InChIKey is QROHIRIVABHFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25N5O5/c1-20-11-3-7-15-25(20)34-31(40)24-19-29(21-12-4-5-13-22(21)30(24)39)43-32(41)23-14-6-9-17-27(23)37(2)33(42)38-28-18-10-8-16-26(28)35-36-38/h3-19,39H,1-2H3,(H,34,40).
What are the key properties of [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate?
[4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate has a molecular weight of 571.59 g/mol, XLogP of 6.17, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-hydroxy-3-[(2-methylphenyl)carbamoyl]naphthalen-1-yl] 2-[benzotriazole-1-carbonyl(methyl)amino]benzoate is sourced from PubChem (CID 21053732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).