4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

C17H18N2O5 — CID 137290274

IUPAC4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H18N2O5/c20-13-7-4-11(5-8-13)2-1-3-15(22)19-18-10-12-6-9-14(21)17(24)16(12)23/h4-10,20-21,23-24H,1-3H2,(H,19,22)/b18-10+
InChIKeySJJRSHRBNVWERV-VCHYOVAHSA-N
MW330.34 g/mol
LogP1.98
Rot. Bonds6

About 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide

4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (PubChem CID 137290274) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.

Molecular Properties

Compound Name4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
PubChem CID137290274
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide
SMILESO=C(CCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O
InChIInChI=1S/C17H18N2O5/c20-13-7-4-11(5-8-13)2-1-3-15(22)19-18-10-12-6-9-14(21)17(24)16(12)23/h4-10,20-21,23-24H,1-3H2,(H,19,22)/b18-10+
InChIKeySJJRSHRBNVWERV-VCHYOVAHSA-N
XLogP1.98
TPSA122.38 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.98
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N'-(3-hydroxybenzylidene)-3-phenylpropanohydrazide
CID 5337816
Mls002667267
CID 241689
N-[1-(2,4-Dihydroxy-phenyl)-meth-(E)-ylidene-hydrazinocarbonylmethyl]-3-phenyl-propionamide
CID 135650458
N'-[1-(2,4-dihydroxyphenyl)ethylidene]octanohydrazide
CID 135401351
4-(4-hydroxyphenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134133579
3-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134135354
5-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145201
5-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]pentanehydrazide
CID 134145978
2-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]acetohydrazide
CID 134149302
4-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134150601
3-(4-fluorophenyl)-N'-[(2,3,4-trihydroxyphenyl)methyl]propanehydrazide
CID 134156603
4-phenyl-N'-[(2,3,4-trihydroxyphenyl)methyl]butanehydrazide
CID 134156981

Frequently Asked Questions

What is the IUPAC name of 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The IUPAC name of 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide (CID 137290274) is 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide.
What is the SMILES notation for 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The canonical SMILES for 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is O=C(CCCc1ccc(O)cc1)N/N=C/c1ccc(O)c(O)c1O.
What is the InChIKey of 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
The InChIKey is SJJRSHRBNVWERV-VCHYOVAHSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-13-7-4-11(5-8-13)2-1-3-15(22)19-18-10-12-6-9-14(21)17(24)16(12)23/h4-10,20-21,23-24H,1-3H2,(H,19,22)/b18-10+.
What are the key properties of 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide?
4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide has a molecular weight of 330.34 g/mol, XLogP of 1.98, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-hydroxyphenyl)-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]butanamide is sourced from PubChem (CID 137290274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).