(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one

C21H22N2O5 — CID 137179154

IUPAC(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one
SMILESCOc1cc(/C=C/C(=O)CC(/C=C/c2ccc(O)c(OC)c2)=NN)ccc1O
InChIInChI=1S/C21H22N2O5/c1-27-20-11-14(5-9-18(20)25)3-7-16(23-22)13-17(24)8-4-15-6-10-19(26)21(12-15)28-2/h3-12,25-26H,13,22H2,1-2H3/b7-3+,8-4+,23-16?
InChIKeyUXXKEORNTNKJII-OVQRDCHBSA-N
MW382.42 g/mol
LogP3.12
Rot. Bonds8

About (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one

(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one (PubChem CID 137179154) has the molecular formula C21H22N2O5 and a molecular weight of 382.42 g/mol. Its IUPAC name is (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one.

Molecular Properties

Compound Name(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one
PubChem CID137179154
Molecular FormulaC21H22N2O5
Molecular Weight382.42 g/mol
Exact Mass382.15
IUPAC Name(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one
SMILESCOc1cc(/C=C/C(=O)CC(/C=C/c2ccc(O)c(OC)c2)=NN)ccc1O
InChIInChI=1S/C21H22N2O5/c1-27-20-11-14(5-9-18(20)25)3-7-16(23-22)13-17(24)8-4-15-6-10-19(26)21(12-15)28-2/h3-12,25-26H,13,22H2,1-2H3/b7-3+,8-4+,23-16?
InChIKeyUXXKEORNTNKJII-OVQRDCHBSA-N
XLogP3.12
TPSA114.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 969516
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione;silver
CID 174575212
benzene;(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 174945129
CID 174827534
CID 174827534
(E)-N-hydroxy-3-[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]phenyl]prop-2-enamide
CID 177379694
(1E)-1-(4-hydroxy-3-methoxyphenyl)-7-phenylhepta-1,6-diene-3,5-dione
CID 141082674
[4-[(1E,6E)-7-(4-hydroxy-3-methoxyphenyl)-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] sulfamate
CID 59455971
(1E,6E)-1,7-bis(4-hydroxy-3-methoxyphenyl)-5-methylidenehepta-1,6-dien-3-one
CID 126583439
(1E,6E)-1-(4-chlorophenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68554597
(1E,6E)-1-(3-chloro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68550621
1-(3-ethoxy-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 67010274
(1E,6E)-1-(3-fluoro-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-diene-3,5-dione
CID 68551811

Frequently Asked Questions

What is the IUPAC name of (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one?
The IUPAC name of (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one (CID 137179154) is (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one.
What is the SMILES notation for (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one?
The canonical SMILES for (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one is COc1cc(/C=C/C(=O)CC(/C=C/c2ccc(O)c(OC)c2)=NN)ccc1O.
What is the InChIKey of (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one?
The InChIKey is UXXKEORNTNKJII-OVQRDCHBSA-N. The full InChI is InChI=1S/C21H22N2O5/c1-27-20-11-14(5-9-18(20)25)3-7-16(23-22)13-17(24)8-4-15-6-10-19(26)21(12-15)28-2/h3-12,25-26H,13,22H2,1-2H3/b7-3+,8-4+,23-16?.
What are the key properties of (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one?
(1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one has a molecular weight of 382.42 g/mol, XLogP of 3.12, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-5-hydrazinylidene-1,7-bis(4-hydroxy-3-methoxyphenyl)hepta-1,6-dien-3-one is sourced from PubChem (CID 137179154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).