3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile

C17H11NO3 — CID 141110272

IUPAC3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
SMILESCc1ccc2occ(-c3ccc(O)cc3)c(=O)c2c1C#N
InChIInChI=1S/C17H11NO3/c1-10-2-7-15-16(13(10)8-18)17(20)14(9-21-15)11-3-5-12(19)6-4-11/h2-7,9,19H,1H3
InChIKeyUBERHIUNJSBRJB-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.35
Rot. Bonds1

About 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile

3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile (PubChem CID 141110272) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
PubChem CID141110272
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
SMILESCc1ccc2occ(-c3ccc(O)cc3)c(=O)c2c1C#N
InChIInChI=1S/C17H11NO3/c1-10-2-7-15-16(13(10)8-18)17(20)14(9-21-15)11-3-5-12(19)6-4-11/h2-7,9,19H,1H3
InChIKeyUBERHIUNJSBRJB-UHFFFAOYSA-N
XLogP3.35
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-cyano-4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile
CID 141110271
CID 66722646
CID 66722646
5-fluoro-3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methylchromen-4-one
CID 141110226
3-[4-hydroxy-3-(hydroxymethyl)phenyl]-6-methyl-4-oxochromene-5-carbaldehyde
CID 141110262
calcium;5,7-dihydroxy-3-(4-hydroxyphenyl)chromen-4-one;hydride
CID 173012040
7-(difluoromethoxy)-5-hydroxy-3-(4-hydroxyphenyl)chromen-4-one
CID 25061265
[7-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-5-yl] dihydrogen phosphate
CID 91573252
4-[4-(5-methyl-1-benzofuran-3-yl)phenyl]phenol
CID 10780577
3-(4-hydroxyphenyl)-5,6-dimethyl-7-[2,3,4-trihydroxy-5-(methoxymethyl)cyclohexyl]oxychromen-4-one
CID 59972334
3-(4-chlorophenyl)-5,7-dihydroxychromen-4-one
CID 5398360
3-(4-acetylphenyl)-7-hydroxychromen-4-one
CID 71506237
3-(3,4-dihydroxyphenyl)-5-hydroxy-7-methylchromen-4-one
CID 143775868

Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The IUPAC name of 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile (CID 141110272) is 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile.
What is the SMILES notation for 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The canonical SMILES for 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile is Cc1ccc2occ(-c3ccc(O)cc3)c(=O)c2c1C#N.
What is the InChIKey of 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
The InChIKey is UBERHIUNJSBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c1-10-2-7-15-16(13(10)8-18)17(20)14(9-21-15)11-3-5-12(19)6-4-11/h2-7,9,19H,1H3.
What are the key properties of 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile?
3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-6-methyl-4-oxochromene-5-carbonitrile is sourced from PubChem (CID 141110272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).