7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione

C23H22O6 — CID 11990004

IUPAC7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2c(cc(C/C=C/CO)c(C(O)c3ccccc3)c2OC)C1=O
InChIInChI=1S/C23H22O6/c1-28-18-13-17(25)20-16(22(18)27)12-15(10-6-7-11-24)19(23(20)29-2)21(26)14-8-4-3-5-9-14/h3-9,12-13,21,24,26H,10-11H2,1-2H3/b7-6+
InChIKeyWMAFJLWDYGVMCK-VOTSOKGWSA-N
MW394.42 g/mol
LogP2.78
Rot. Bonds7

About 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione

7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione (PubChem CID 11990004) has the molecular formula C23H22O6 and a molecular weight of 394.42 g/mol. Its IUPAC name is 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione
PubChem CID11990004
Molecular FormulaC23H22O6
Molecular Weight394.42 g/mol
Exact Mass394.14
IUPAC Name7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione
SMILESCOC1=CC(=O)c2c(cc(C/C=C/CO)c(C(O)c3ccccc3)c2OC)C1=O
InChIInChI=1S/C23H22O6/c1-28-18-13-17(25)20-16(22(18)27)12-15(10-6-7-11-24)19(23(20)29-2)21(26)14-8-4-3-5-9-14/h3-9,12-13,21,24,26H,10-11H2,1-2H3/b7-6+
InChIKeyWMAFJLWDYGVMCK-VOTSOKGWSA-N
XLogP2.78
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-[(E)-4-[tert-butyl(dimethyl)silyl]oxybut-2-enyl]-6-(1-hydroxyhexyl)-2,5-dimethoxynaphthalene-1,4-dione
CID 11989880
(E)-4-(2-methoxyphenyl)but-2-en-1-ol
CID 15500390
6-ethyl-5-hydroxy-2,7-dimethoxynaphthalene-1,4-dione
CID 15061180
7-(ethoxymethoxy)-6-iodo-2,5-dimethoxynaphthalene-1,4-dione
CID 71713821
7-(hydroxymethyl)-2-methoxynaphthalene-1,4-dione
CID 168745639
5,7-dihydroxy-2-methoxynaphthalene-1,4-dione
CID 71713819
4,5-dihydroxy-3-[1-(1-hydroxy-3,6-dimethoxy-5,8-dioxonaphthalen-2-yl)ethyl]-6-(1-hydroxyethyl)-7-methoxynaphthalene-1,2-dione
CID 170989302
(E)-4-(2,5-dimethoxyphenyl)but-2-en-1-ol
CID 135008625
6,7-dihydroxy-2-methoxy-5-methylnaphthalene-1,4-dione
CID 146684220
(Z)-4-phenylpent-2-en-1-ol
CID 10725679
(2,6-dimethoxy-4-methylphenyl)-phenylmethanol
CID 101134795
2,5,6-trimethoxy-9-phenylphenalen-1-one
CID 71356967

Frequently Asked Questions

What is the IUPAC name of 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione?
The IUPAC name of 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione (CID 11990004) is 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione.
What is the SMILES notation for 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione?
The canonical SMILES for 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione is COC1=CC(=O)c2c(cc(C/C=C/CO)c(C(O)c3ccccc3)c2OC)C1=O.
What is the InChIKey of 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione?
The InChIKey is WMAFJLWDYGVMCK-VOTSOKGWSA-N. The full InChI is InChI=1S/C23H22O6/c1-28-18-13-17(25)20-16(22(18)27)12-15(10-6-7-11-24)19(23(20)29-2)21(26)14-8-4-3-5-9-14/h3-9,12-13,21,24,26H,10-11H2,1-2H3/b7-6+.
What are the key properties of 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione?
7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione has a molecular weight of 394.42 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-4-hydroxybut-2-enyl]-6-[hydroxy(phenyl)methyl]-2,5-dimethoxynaphthalene-1,4-dione is sourced from PubChem (CID 11990004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).