5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol

C18H20N4O6 — CID 166987229

IUPAC5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol
SMILESCC(C)=C(N/N=C/c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O
InChIInChI=1S/C18H20N4O6/c1-9(2)18(21-19-7-10-3-14(25)16(27)5-12(10)23)22-20-8-11-4-15(26)17(28)6-13(11)24/h3-8,21-28H,1-2H3/b19-7+,20-8+
InChIKeyADNYTABRVQDDPO-OKXCLTPOSA-N
MW388.38 g/mol
LogP1.72
Rot. Bonds6

About 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol

5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol (PubChem CID 166987229) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol.

Molecular Properties

Compound Name5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol
PubChem CID166987229
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol
SMILESCC(C)=C(N/N=C/c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O
InChIInChI=1S/C18H20N4O6/c1-9(2)18(21-19-7-10-3-14(25)16(27)5-12(10)23)22-20-8-11-4-15(26)17(28)6-13(11)24/h3-8,21-28H,1-2H3/b19-7+,20-8+
InChIKeyADNYTABRVQDDPO-OKXCLTPOSA-N
XLogP1.72
TPSA170.16 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.38
LogP ≤ 51.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

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': 'hydroquinone', 'substructure': 'N/A'}

Analyze 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol with MolForge

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Related Compounds

2-[(E)-[[1-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-2-methylprop-1-enyl]hydrazinylidene]methyl]phenol
CID 166987250
1-cyclohexyl-3-[(E)-(2,4,5-trihydroxyphenyl)methylideneamino]thiourea
CID 136621681
N-[(2,4-dihydroxyphenyl)methylideneamino]-2-methylbut-2-enamide
CID 4531910
methyl N-[(E)-(4-bromo-2-hydroxyphenyl)methylideneamino]carbamodithioate
CID 177412067
N-[[3-[(E)-(acetylhydrazinylidene)methyl]-2-hydroxy-5-methylphenyl]methylideneamino]acetamide
CID 135601217
N,N'-bis[(E)-(2,4-dihydroxyphenyl)methylideneamino]oxamide
CID 135576680
1,3-bis[(Z)-(5-bromo-2-hydroxyphenyl)methylideneamino]urea
CID 136870132
1-[(E)-(5-bromo-2-hydroxyphenyl)methylideneamino]-3-methylthiourea
CID 135533445
[(4-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]thiourea
CID 168535620
N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]acetamide
CID 137023077
N-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 4616734
N-[(5-chloro-2-methoxyphenyl)methylideneamino]-2,4,5-trihydroxybenzamide
CID 123734765

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol?
The IUPAC name of 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol (CID 166987229) is 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol.
What is the SMILES notation for 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol?
The canonical SMILES for 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol is CC(C)=C(N/N=C/c1cc(O)c(O)cc1O)N/N=C/c1cc(O)c(O)cc1O.
What is the InChIKey of 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol?
The InChIKey is ADNYTABRVQDDPO-OKXCLTPOSA-N. The full InChI is InChI=1S/C18H20N4O6/c1-9(2)18(21-19-7-10-3-14(25)16(27)5-12(10)23)22-20-8-11-4-15(26)17(28)6-13(11)24/h3-8,21-28H,1-2H3/b19-7+,20-8+.
What are the key properties of 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol?
5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol has a molecular weight of 388.38 g/mol, XLogP of 1.72, 6 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-[[2-methyl-1-[(2E)-2-[(2,4,5-trihydroxyphenyl)methylidene]hydrazinyl]prop-1-enyl]hydrazinylidene]methyl]benzene-1,2,4-triol is sourced from PubChem (CID 166987229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).