methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate

C30H24N2O6 — CID 135430209

IUPACmethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C30H24N2O6/c1-37-29(35)23-11-13-25(27(33)15-23)31-17-19-3-7-21(8-4-19)22-9-5-20(6-10-22)18-32-26-14-12-24(16-28(26)34)30(36)38-2/h3-18,33-34H,1-2H3/b31-17+,32-18+
InChIKeyABXVERIZMIICFM-LTTYKRRRSA-N
MW508.53 g/mol
LogP5.84
Rot. Bonds7

About methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate

methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate (PubChem CID 135430209) has the molecular formula C30H24N2O6 and a molecular weight of 508.53 g/mol. Its IUPAC name is methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
PubChem CID135430209
Molecular FormulaC30H24N2O6
Molecular Weight508.53 g/mol
Exact Mass508.16
IUPAC Namemethyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate
SMILESCOC(=O)c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1
InChIInChI=1S/C30H24N2O6/c1-37-29(35)23-11-13-25(27(33)15-23)31-17-19-3-7-21(8-4-19)22-9-5-20(6-10-22)18-32-26-14-12-24(16-28(26)34)30(36)38-2/h3-18,33-34H,1-2H3/b31-17+,32-18+
InChIKeyABXVERIZMIICFM-LTTYKRRRSA-N
XLogP5.84
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.53
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate with MolForge

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Related Compounds

methyl 4-[(4-hydroxy-3-iodophenyl)methylideneamino]-3-methylbenzoate
CID 137100154
methyl 4-[(4-hydroxy-3,5-dimethylphenyl)methylideneamino]-3-methylbenzoate
CID 3955104
methyl 3-hydroxy-4-[[2-[(2-hydroxy-4-methoxycarbonylphenyl)methylideneamino]phenyl]iminomethyl]benzoate
CID 136744502
methyl 4-(4-methanimidoylphenyl)benzoate
CID 142312095
[4-[(2-hydroxy-4-methylphenyl)iminomethyl]phenyl] 4-bromobenzoate
CID 3680833
methyl 4-hydroxy-3,5-bis[(2-hydroxyphenyl)iminomethyl]benzoate
CID 136845916
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 3-methyl-4-[(5-methyl-1-phenylpyrrol-3-yl)methylideneamino]benzoate
CID 50857807
methyl 3-cyano-4-nitrosobenzoate
CID 144844976
methane;methyl formate;methyl 4-[(4-methylphenyl)iminomethyl]benzoate
CID 160768273
methyl 4-[[4-[2-[4-[(4-methoxycarbonylphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]benzoate
CID 2642368
2-[(4-phenylphenyl)methylideneamino]phenol
CID 59227908

Frequently Asked Questions

What is the IUPAC name of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate?
The IUPAC name of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate (CID 135430209) is methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate.
What is the SMILES notation for methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate?
The canonical SMILES for methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate is COC(=O)c1ccc(/N=C/c2ccc(-c3ccc(/C=N/c4ccc(C(=O)OC)cc4O)cc3)cc2)c(O)c1.
What is the InChIKey of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate?
The InChIKey is ABXVERIZMIICFM-LTTYKRRRSA-N. The full InChI is InChI=1S/C30H24N2O6/c1-37-29(35)23-11-13-25(27(33)15-23)31-17-19-3-7-21(8-4-19)22-9-5-20(6-10-22)18-32-26-14-12-24(16-28(26)34)30(36)38-2/h3-18,33-34H,1-2H3/b31-17+,32-18+.
What are the key properties of methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate?
methyl 3-hydroxy-4-[[4-[4-[(2-hydroxy-4-methoxycarbonylphenyl)iminomethyl]phenyl]phenyl]methylideneamino]benzoate has a molecular weight of 508.53 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 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)iminomethyl]phenyl]phenyl]methylideneamino]benzoate is sourced from PubChem (CID 135430209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).