methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate

C20H18N2O6 — CID 158303991

IUPACmethyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate
SMILESC=C(N=Cc1ccc(O)c(C(=O)OC)c1)N=Cc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C20H18N2O6/c1-12(21-10-13-4-6-17(23)15(8-13)19(25)27-2)22-11-14-5-7-18(24)16(9-14)20(26)28-3/h4-11,23-24H,1H2,2-3H3
InChIKeyGMVSNTCUPSJNHR-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.68
Rot. Bonds6

About methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate

methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate (PubChem CID 158303991) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate
PubChem CID158303991
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Namemethyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate
SMILESC=C(N=Cc1ccc(O)c(C(=O)OC)c1)N=Cc1ccc(O)c(C(=O)OC)c1
InChIInChI=1S/C20H18N2O6/c1-12(21-10-13-4-6-17(23)15(8-13)19(25)27-2)22-11-14-5-7-18(24)16(9-14)20(26)28-3/h4-11,23-24H,1H2,2-3H3
InChIKeyGMVSNTCUPSJNHR-UHFFFAOYSA-N
XLogP2.68
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate?
The IUPAC name of methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate (CID 158303991) is methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate.
What is the SMILES notation for methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate?
The canonical SMILES for methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate is C=C(N=Cc1ccc(O)c(C(=O)OC)c1)N=Cc1ccc(O)c(C(=O)OC)c1.
What is the InChIKey of methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate?
The InChIKey is GMVSNTCUPSJNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-12(21-10-13-4-6-17(23)15(8-13)19(25)27-2)22-11-14-5-7-18(24)16(9-14)20(26)28-3/h4-11,23-24H,1H2,2-3H3.
What are the key properties of methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate?
methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate has a molecular weight of 382.37 g/mol, XLogP of 2.68, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-5-[1-[(4-hydroxy-3-methoxycarbonylphenyl)methylideneamino]ethenyliminomethyl]benzoate is sourced from PubChem (CID 158303991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).