[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate

C24H23N3O7 — CID 87694728

IUPAC[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OC(=O)c2cc(NC)ccc2O)c(OC(=O)c2cc(NC)ccc2O)c1
InChIInChI=1S/C24H23N3O7/c1-25-13-5-8-19(28)17(10-13)23(31)33-21-12-15(27-3)4-7-16(21)22(30)34-24(32)18-11-14(26-2)6-9-20(18)29/h4-12,25-29H,1-3H3
InChIKeyHZCGFFCXUMQCKC-UHFFFAOYSA-N
MW465.46 g/mol
LogP3.44
Rot. Bonds7

About [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate

[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate (PubChem CID 87694728) has the molecular formula C24H23N3O7 and a molecular weight of 465.46 g/mol. Its IUPAC name is [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate.

Molecular Properties

Compound Name[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate
PubChem CID87694728
Molecular FormulaC24H23N3O7
Molecular Weight465.46 g/mol
Exact Mass465.15
IUPAC Name[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate
SMILESCNc1ccc(C(=O)OC(=O)c2cc(NC)ccc2O)c(OC(=O)c2cc(NC)ccc2O)c1
InChIInChI=1S/C24H23N3O7/c1-25-13-5-8-19(28)17(10-13)23(31)33-21-12-15(27-3)4-7-16(21)22(30)34-24(32)18-11-14(26-2)6-9-20(18)29/h4-12,25-29H,1-3H3
InChIKeyHZCGFFCXUMQCKC-UHFFFAOYSA-N
XLogP3.44
TPSA146.22 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-hydroxy-5-(methylamino)phenyl] hydrogen sulfate
CID 70399489
2-formyloxy-4-(methylamino)benzoic acid
CID 174486890
acetyl 4-acetamido-2-hydroxybenzoate
CID 88771409
[2-(hydrazinecarbonyl)-5-hydroxyphenyl] 5-chloro-2-hydroxybenzoate
CID 91483770
[4-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]carbamic acid
CID 121000540
2-(hydroxymethyl)-4-(methylamino)phenol
CID 15333568
3-methoxy-N-methyl-4-prop-1-en-2-ylaniline
CID 143147515
methyl 2-hydroxy-5-[(4-methylbenzoyl)amino]benzoate
CID 838131
(2-chlorophenyl) 5-chloro-2-hydroxybenzoate
CID 71318938
4-[(2-ethoxybenzoyl)amino]-2-(2-ethoxybenzoyl)oxybenzoic acid
CID 110178303
2-(2,4-dihydroxybenzoyl)oxy-4-hydroxybenzoic acid
CID 54530363
ethyl 5-[(3-ethoxycarbonyl-4-hydroxyphenyl)methyl]-2-hydroxybenzoate
CID 23660222

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate?
The IUPAC name of [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate (CID 87694728) is [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate.
What is the SMILES notation for [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate?
The canonical SMILES for [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate is CNc1ccc(C(=O)OC(=O)c2cc(NC)ccc2O)c(OC(=O)c2cc(NC)ccc2O)c1.
What is the InChIKey of [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate?
The InChIKey is HZCGFFCXUMQCKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O7/c1-25-13-5-8-19(28)17(10-13)23(31)33-21-12-15(27-3)4-7-16(21)22(30)34-24(32)18-11-14(26-2)6-9-20(18)29/h4-12,25-29H,1-3H3.
What are the key properties of [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate?
[2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate has a molecular weight of 465.46 g/mol, XLogP of 3.44, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-5-(methylamino)benzoyl] 2-[2-hydroxy-5-(methylamino)benzoyl]oxy-4-(methylamino)benzoate is sourced from PubChem (CID 87694728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).