2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate

C44H40N4O10 — CID 143099197

IUPAC2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3O)cc2)c(O)c1.Oc1ccccc1NCc1ccc(CNc2ccccc2O)cc1
InChIInChI=1S/C24H20N2O8.C20H20N2O2/c1-33-23(31)15-7-9-17(19(27)11-15)25-21(29)13-3-5-14(6-4-13)22(30)26-18-10-8-16(12-20(18)28)24(32)34-2;23-19-7-3-1-5-17(19)21-13-15-9-11-16(12-10-15)14-22-18-6-2-4-8-20(18)24/h3-12,27-28H,1-2H3,(H,25,29)(H,26,30);1-12,21-24H,13-14H2
InChIKeyWCYFCHHLFYRXKE-UHFFFAOYSA-N
MW784.82 g/mol
LogP7.50
Rot. Bonds12

About 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate

2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate (PubChem CID 143099197) has the molecular formula C44H40N4O10 and a molecular weight of 784.82 g/mol. Its IUPAC name is 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Name2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
PubChem CID143099197
Molecular FormulaC44H40N4O10
Molecular Weight784.82 g/mol
Exact Mass784.27
IUPAC Name2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3O)cc2)c(O)c1.Oc1ccccc1NCc1ccc(CNc2ccccc2O)cc1
InChIInChI=1S/C24H20N2O8.C20H20N2O2/c1-33-23(31)15-7-9-17(19(27)11-15)25-21(29)13-3-5-14(6-4-13)22(30)26-18-10-8-16(12-20(18)28)24(32)34-2;23-19-7-3-1-5-17(19)21-13-15-9-11-16(12-10-15)14-22-18-6-2-4-8-20(18)24/h3-12,27-28H,1-2H3,(H,25,29)(H,26,30);1-12,21-24H,13-14H2
InChIKeyWCYFCHHLFYRXKE-UHFFFAOYSA-N
XLogP7.50
TPSA215.78 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500784.82
LogP ≤ 57.50
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 3-(benzylamino)-4-hydroxybenzoate
CID 83317646
methyl 4-[(4-tert-butylbenzoyl)amino]-3-hydroxybenzoate
CID 108744837
4-[(3,4-dimethoxyanilino)methyl]-N-(2-hydroxyphenyl)benzamide
CID 10110195
methyl 3-hydroxy-4-[(4-pyrrol-1-ylbenzoyl)amino]benzoate
CID 108744794
methyl 4-[(2-bromobenzoyl)amino]-3-hydroxybenzoate
CID 108767103
methyl 3-hydroxy-4-[[4-(methanesulfonamido)benzoyl]amino]benzoate
CID 108767152
N-(2-aminophenyl)-4-[(4-methoxy-2-methylanilino)methyl]benzamide
CID 22478761
methyl 4-[(4-bromophenyl)methylamino]-3-methylbenzoate
CID 43730509
N-(2-hydroxy-4-methylphenyl)-4-(methoxymethyl)benzamide
CID 8638574
methyl 4-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]-3-hydroxybenzoate
CID 108767112
methyl 3-[[4-(acetamidomethyl)benzoyl]amino]-4-methylbenzoate
CID 17439157
methyl 4-(diethylcarbamoylamino)-3-hydroxybenzoate
CID 108744866

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate?
The IUPAC name of 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate (CID 143099197) is 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(C(=O)Nc3ccc(C(=O)OC)cc3O)cc2)c(O)c1.Oc1ccccc1NCc1ccc(CNc2ccccc2O)cc1.
What is the InChIKey of 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate?
The InChIKey is WCYFCHHLFYRXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20N2O8.C20H20N2O2/c1-33-23(31)15-7-9-17(19(27)11-15)25-21(29)13-3-5-14(6-4-13)22(30)26-18-10-8-16(12-20(18)28)24(32)34-2;23-19-7-3-1-5-17(19)21-13-15-9-11-16(12-10-15)14-22-18-6-2-4-8-20(18)24/h3-12,27-28H,1-2H3,(H,25,29)(H,26,30);1-12,21-24H,13-14H2.
What are the key properties of 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate?
2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate has a molecular weight of 784.82 g/mol, XLogP of 7.50, 12 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(2-hydroxyanilino)methyl]phenyl]methylamino]phenol;methyl 3-hydroxy-4-[[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 143099197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).