(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

C24H25NO5 — CID 10476486

IUPAC(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIInChI=1S/C24H25NO5/c1-15(2)17-5-3-16(4-6-17)14-30-24(29)21-12-19(7-9-23(21)28)25-13-18-11-20(26)8-10-22(18)27/h3-12,15,25-28H,13-14H2,1-2H3
InChIKeyJMTUNVWEWYDTJZ-UHFFFAOYSA-N
MW407.47 g/mol
LogP4.90
Rot. Bonds7

About (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate

(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (PubChem CID 10476486) has the molecular formula C24H25NO5 and a molecular weight of 407.47 g/mol. Its IUPAC name is (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
PubChem CID10476486
Molecular FormulaC24H25NO5
Molecular Weight407.47 g/mol
Exact Mass407.17
IUPAC Name(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
SMILESCC(C)c1ccc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1
InChIInChI=1S/C24H25NO5/c1-15(2)17-5-3-16(4-6-17)14-30-24(29)21-12-19(7-9-23(21)28)25-13-18-11-20(26)8-10-22(18)27/h3-12,15,25-28H,13-14H2,1-2H3
InChIKeyJMTUNVWEWYDTJZ-UHFFFAOYSA-N
XLogP4.90
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Lavendustin C
CID 3896
Lavendustin A
CID 3894
Crisdesalazine
CID 16042343
2-hydroxy-5-[N-[(2,5-dihydroxyphenyl)methyl] amino]-benzoic acid 3-phenylpropyl ester
CID 9821918
5-(2,5-Dihydroxy-benzylamino)-2-hydroxy-benzoic acid methyl ester
CID 10085557
2-Hydroxy-5-((2-hydroxybenzyl)amino)benzoic acid
CID 10106602
Ethyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10357604
4-[4-[2-[[(2R)-2-(3-aminophenyl)-2-hydroxyethyl]amino]ethyl]phenyl]-2-propan-2-yloxybenzoic acid
CID 24895196
2-Acetoxy-5-(2-4-(trifluoromethyl)phenethylamino)benzoic acid
CID 23650190
Benzyl 4-((2,5-dihydroxybenzyl)amino)benzoate
CID 386490
4-benzoyl-N-(4-hydroxyphenyl)-2,5-dimethoxybenzamide
CID 2230807
Tert-butyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate
CID 10019589

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The IUPAC name of (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate (CID 10476486) is (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate.
What is the SMILES notation for (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The canonical SMILES for (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is CC(C)c1ccc(COC(=O)c2cc(NCc3cc(O)ccc3O)ccc2O)cc1.
What is the InChIKey of (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
The InChIKey is JMTUNVWEWYDTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO5/c1-15(2)17-5-3-16(4-6-17)14-30-24(29)21-12-19(7-9-23(21)28)25-13-18-11-20(26)8-10-22(18)27/h3-12,15,25-28H,13-14H2,1-2H3.
What are the key properties of (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate?
(4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate has a molecular weight of 407.47 g/mol, XLogP of 4.90, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl)methyl 5-[(2,5-dihydroxyphenyl)methylamino]-2-hydroxybenzoate is sourced from PubChem (CID 10476486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).