3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile

C17H11NO3 — CID 124928122

IUPAC3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
SMILESCOc1ccc(-c2cc3ccc(C#N)cc3oc2=O)cc1
InChIInChI=1S/C17H11NO3/c1-20-14-6-4-12(5-7-14)15-9-13-3-2-11(10-18)8-16(13)21-17(15)19/h2-9H,1H3
InChIKeyWIGVLJRZZKGYGX-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.34
Rot. Bonds2

About 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile

3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile (PubChem CID 124928122) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
PubChem CID124928122
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile
SMILESCOc1ccc(-c2cc3ccc(C#N)cc3oc2=O)cc1
InChIInChI=1S/C17H11NO3/c1-20-14-6-4-12(5-7-14)15-9-13-3-2-11(10-18)8-16(13)21-17(15)19/h2-9H,1H3
InChIKeyWIGVLJRZZKGYGX-UHFFFAOYSA-N
XLogP3.34
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile?
The IUPAC name of 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile (CID 124928122) is 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile.
What is the SMILES notation for 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile?
The canonical SMILES for 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile is COc1ccc(-c2cc3ccc(C#N)cc3oc2=O)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile?
The InChIKey is WIGVLJRZZKGYGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c1-20-14-6-4-12(5-7-14)15-9-13-3-2-11(10-18)8-16(13)21-17(15)19/h2-9H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile?
3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-2-oxochromene-7-carbonitrile is sourced from PubChem (CID 124928122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).