bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate

C29H22N2O6 — CID 171770387

IUPACbis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate
SMILESO=C(CC(=O)Oc1ccc(/C=N/c2ccc(O)cc2)cc1)Oc1ccc(/C=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C29H22N2O6/c32-24-9-5-22(6-10-24)30-18-20-1-13-26(14-2-20)36-28(34)17-29(35)37-27-15-3-21(4-16-27)19-31-23-7-11-25(33)12-8-23/h1-16,18-19,32-33H,17H2/b30-18+,31-19+
InChIKeyLIJVHKBFFZTLID-GFTXTJKWSA-N
MW494.50 g/mol
LogP5.50
Rot. Bonds8

About bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate

bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate (PubChem CID 171770387) has the molecular formula C29H22N2O6 and a molecular weight of 494.50 g/mol. Its IUPAC name is bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate.

Molecular Properties

Compound Namebis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate
PubChem CID171770387
Molecular FormulaC29H22N2O6
Molecular Weight494.50 g/mol
Exact Mass494.15
IUPAC Namebis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate
SMILESO=C(CC(=O)Oc1ccc(/C=N/c2ccc(O)cc2)cc1)Oc1ccc(/C=N/c2ccc(O)cc2)cc1
InChIInChI=1S/C29H22N2O6/c32-24-9-5-22(6-10-24)30-18-20-1-13-26(14-2-20)36-28(34)17-29(35)37-27-15-3-21(4-16-27)19-31-23-7-11-25(33)12-8-23/h1-16,18-19,32-33H,17H2/b30-18+,31-19+
InChIKeyLIJVHKBFFZTLID-GFTXTJKWSA-N
XLogP5.50
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.50
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(4-hydroxyphenyl)iminomethyl]phenyl] 4-hydroxybenzoate
CID 102453857
4-[[[4-[4-[[4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]phenyl]iminomethyl]phenoxy]-4-oxobutyl]-dimethylsilyl]oxy-dimethylsilyl]butanoic acid
CID 136792220
4-[(4-hydroxyphenyl)methylideneamino]benzoic acid
CID 2306645
4-[[4-[[4-[(4-hydroxyphenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]phenol
CID 3085874
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
bis[3-[4-[(4-butoxyphenyl)iminomethyl]phenoxy]propyl] propanedioate
CID 101231338
4-[4-[(4-hydroxyphenyl)methylideneamino]phenoxy]butane-1-sulfinic acid
CID 135909367
4-[(4-dodecoxyphenyl)methylideneamino]phenol
CID 18443748
methyl 2-[4-[(4-methoxyphenyl)iminomethyl]phenoxy]acetate
CID 94832083
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylideneamino]phenol
CID 3419984
4-[4-[(4-hydroxyphenyl)methylideneamino]anilino]-4-oxobutanoic acid
CID 135609066
(4-methoxyphenyl) 4-[(4-methoxyphenyl)methylideneamino]benzoate
CID 102302326

Frequently Asked Questions

What is the IUPAC name of bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate?
The IUPAC name of bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate (CID 171770387) is bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate.
What is the SMILES notation for bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate?
The canonical SMILES for bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate is O=C(CC(=O)Oc1ccc(/C=N/c2ccc(O)cc2)cc1)Oc1ccc(/C=N/c2ccc(O)cc2)cc1.
What is the InChIKey of bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate?
The InChIKey is LIJVHKBFFZTLID-GFTXTJKWSA-N. The full InChI is InChI=1S/C29H22N2O6/c32-24-9-5-22(6-10-24)30-18-20-1-13-26(14-2-20)36-28(34)17-29(35)37-27-15-3-21(4-16-27)19-31-23-7-11-25(33)12-8-23/h1-16,18-19,32-33H,17H2/b30-18+,31-19+.
What are the key properties of bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate?
bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate has a molecular weight of 494.50 g/mol, XLogP of 5.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-hydroxyphenyl)iminomethyl]phenyl] propanedioate is sourced from PubChem (CID 171770387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).