3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol

C28H24N2O4 — CID 1377771

IUPAC3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(-c2ccc(/N=C/c3cccc(O)c3O)c(C)c2)ccc1/N=C/c1cccc(O)c1O
InChIInChI=1S/C28H24N2O4/c1-17-13-19(9-11-23(17)29-15-21-5-3-7-25(31)27(21)33)20-10-12-24(18(2)14-20)30-16-22-6-4-8-26(32)28(22)34/h3-16,31-34H,1-2H3/b29-15+,30-16+
InChIKeyCRASVCLQWXJJFN-CMNXJCJSSA-N
MW452.51 g/mol
LogP6.29
Rot. Bonds5

About 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol

3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol (PubChem CID 1377771) has the molecular formula C28H24N2O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
PubChem CID1377771
Molecular FormulaC28H24N2O4
Molecular Weight452.51 g/mol
Exact Mass452.17
IUPAC Name3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol
SMILESCc1cc(-c2ccc(/N=C/c3cccc(O)c3O)c(C)c2)ccc1/N=C/c1cccc(O)c1O
InChIInChI=1S/C28H24N2O4/c1-17-13-19(9-11-23(17)29-15-21-5-3-7-25(31)27(21)33)20-10-12-24(18(2)14-20)30-16-22-6-4-8-26(32)28(22)34/h3-16,31-34H,1-2H3/b29-15+,30-16+
InChIKeyCRASVCLQWXJJFN-CMNXJCJSSA-N
XLogP6.29
TPSA105.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 56.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol 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

N-[2-methyl-4-[3-methyl-4-(naphthalen-1-ylmethylideneamino)phenyl]phenyl]-1-naphthalen-1-ylmethanimine
CID 2195225
3-[(2-amino-4,5-dimethylphenyl)iminomethyl]benzene-1,2-diol
CID 136863722
2-[(4-iodo-2-methylphenyl)iminomethyl]phenol
CID 630747
2-[(4-fluoro-2-methylphenyl)iminomethyl]-6-methoxyphenol
CID 135596113
3-[[2-[2-[(2,3-dihydroxyphenyl)methylideneamino]phenyl]phenyl]iminomethyl]benzene-1,2-diol
CID 1105722
carbanide;chromium;2-methyl-6-[(2-methylphenyl)iminomethyl]phenol
CID 135967147
2-[[4-(1,1-difluoroethyl)-2-methylphenyl]iminomethyl]-6-phenylphenol
CID 136968910
2-[(2,4-dimethylphenyl)iminomethyl]-6-ethoxyphenol
CID 135657453
2-[(2,4-dimethylphenyl)iminomethyl]-6-nitrophenol
CID 137173262
2,6-bis[(2,4-dimethylphenyl)iminomethyl]-4-methylphenol
CID 137266730
4-bromo-2-[(4-bromo-2-methylphenyl)iminomethyl]phenol
CID 135657405
3-[[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-nitrophenyl]iminomethyl]benzene-1,2-diol
CID 3111549

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol?
The IUPAC name of 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol (CID 1377771) is 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol.
What is the SMILES notation for 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol?
The canonical SMILES for 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol is Cc1cc(-c2ccc(/N=C/c3cccc(O)c3O)c(C)c2)ccc1/N=C/c1cccc(O)c1O.
What is the InChIKey of 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol?
The InChIKey is CRASVCLQWXJJFN-CMNXJCJSSA-N. The full InChI is InChI=1S/C28H24N2O4/c1-17-13-19(9-11-23(17)29-15-21-5-3-7-25(31)27(21)33)20-10-12-24(18(2)14-20)30-16-22-6-4-8-26(32)28(22)34/h3-16,31-34H,1-2H3/b29-15+,30-16+.
What are the key properties of 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol?
3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol has a molecular weight of 452.51 g/mol, XLogP of 6.29, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[4-[(2,3-dihydroxyphenyl)methylideneamino]-3-methylphenyl]-2-methylphenyl]iminomethyl]benzene-1,2-diol is sourced from PubChem (CID 1377771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).