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

C30H24N2O8 — CID 11330160

IUPACmethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C30H24N2O8/c1-39-29(37)21-11-13-23(25(33)15-21)31-27(35)19-7-3-17(4-8-19)18-5-9-20(10-6-18)28(36)32-24-14-12-22(16-26(24)34)30(38)40-2/h3-16,33-34H,1-2H3,(H,31,35)(H,32,36)
InChIKeyPGDNGIHIYILZHE-UHFFFAOYSA-N
MW540.53 g/mol
LogP4.84
Rot. Bonds7

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

methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate (PubChem CID 11330160) has the molecular formula C30H24N2O8 and a molecular weight of 540.53 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate
PubChem CID11330160
Molecular FormulaC30H24N2O8
Molecular Weight540.53 g/mol
Exact Mass540.15
IUPAC Namemethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C30H24N2O8/c1-39-29(37)21-11-13-23(25(33)15-21)31-27(35)19-7-3-17(4-8-19)18-5-9-20(10-6-18)28(36)32-24-14-12-22(16-26(24)34)30(38)40-2/h3-16,33-34H,1-2H3,(H,31,35)(H,32,36)
InChIKeyPGDNGIHIYILZHE-UHFFFAOYSA-N
XLogP4.84
TPSA151.26 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.53
LogP ≤ 54.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate (CID 11330160) is methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)c2ccc(-c3ccc(C(=O)Nc4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
The InChIKey is PGDNGIHIYILZHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O8/c1-39-29(37)21-11-13-23(25(33)15-21)31-27(35)19-7-3-17(4-8-19)18-5-9-20(10-6-18)28(36)32-24-14-12-22(16-26(24)34)30(38)40-2/h3-16,33-34H,1-2H3,(H,31,35)(H,32,36).
What are the key properties of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate?
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate has a molecular weight of 540.53 g/mol, XLogP of 4.84, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)carbamoyl]phenyl]benzoyl]amino]benzoate is sourced from PubChem (CID 11330160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).