3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol

C19H21NO2 — CID 167054831

IUPAC3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol
SMILES[H]/N=C(\CCC(=C)C)c1ccc(-c2cccc(O)c2O)c(C)c1
InChIInChI=1S/C19H21NO2/c1-12(2)7-10-17(20)14-8-9-15(13(3)11-14)16-5-4-6-18(21)19(16)22/h4-6,8-9,11,20-22H,1,7,10H2,2-3H3/b20-17+
InChIKeyNZNQPJSYXRHSBY-LVZFUZTISA-N
MW295.38 g/mol
LogP4.80
Rot. Bonds5

About 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol

3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol (PubChem CID 167054831) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol
PubChem CID167054831
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol
SMILES[H]/N=C(\CCC(=C)C)c1ccc(-c2cccc(O)c2O)c(C)c1
InChIInChI=1S/C19H21NO2/c1-12(2)7-10-17(20)14-8-9-15(13(3)11-14)16-5-4-6-18(21)19(16)22/h4-6,8-9,11,20-22H,1,7,10H2,2-3H3/b20-17+
InChIKeyNZNQPJSYXRHSBY-LVZFUZTISA-N
XLogP4.80
TPSA64.31 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[4-[2-(2-fluoropropan-2-yl)phenyl]-3-methylphenyl]-4-methylpent-4-en-1-imine
CID 167054795
2-methyl-5-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]aniline
CID 167054767
4-methyl-1-[3-methyl-4-[(3E,5Z)-3-methylhepta-1,3,5-trien-4-yl]phenyl]pent-4-en-1-imine
CID 167054725
4-[3-fluoro-4-(3-prop-1-en-2-ylphenyl)phenyl]-4-iminobutanamide
CID 167054913
3-[2-(2,3-dihydroxyphenyl)phenyl]benzene-1,2-diol
CID 59253869
3-(4-hydroxy-3,5-dimethylphenyl)benzene-1,2-diol
CID 101299392
2-(2-methyl-4-prop-1-en-2-ylphenyl)benzonitrile
CID 143621537
4-(2,3-dihydroxyphenyl)benzene-1,2,3-triol
CID 87697352
3-[2-(2-hydroxyphenyl)phenyl]benzene-1,2-diol
CID 71046395
1-(3-fluorophenyl)pentan-1-imine
CID 125478638
ethyl 4-(2-hydroxyphenyl)-3-methylbenzoate
CID 166940707
methyl 4-(3-hydroxy-2-methylphenyl)-3-methylbenzoate
CID 22606889

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol?
The IUPAC name of 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol (CID 167054831) is 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol.
What is the SMILES notation for 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol?
The canonical SMILES for 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol is [H]/N=C(\CCC(=C)C)c1ccc(-c2cccc(O)c2O)c(C)c1.
What is the InChIKey of 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol?
The InChIKey is NZNQPJSYXRHSBY-LVZFUZTISA-N. The full InChI is InChI=1S/C19H21NO2/c1-12(2)7-10-17(20)14-8-9-15(13(3)11-14)16-5-4-6-18(21)19(16)22/h4-6,8-9,11,20-22H,1,7,10H2,2-3H3/b20-17+.
What are the key properties of 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol?
3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol has a molecular weight of 295.38 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4-methylpent-4-enimidoyl)phenyl]benzene-1,2-diol is sourced from PubChem (CID 167054831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).