4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile

C21H13NO3 — CID 91973422

IUPAC4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11H,1H3
InChIKeyQFIWBVUBKFIDLW-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.49
Rot. Bonds2

About 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile

4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile (PubChem CID 91973422) has the molecular formula C21H13NO3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile
PubChem CID91973422
Molecular FormulaC21H13NO3
Molecular Weight327.34 g/mol
Exact Mass327.09
IUPAC Name4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)cc1
InChIInChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11H,1H3
InChIKeyQFIWBVUBKFIDLW-UHFFFAOYSA-N
XLogP4.49
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile?
The IUPAC name of 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile (CID 91973422) is 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile?
The canonical SMILES for 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile is COc1ccc(-c2c(C#N)c(=O)oc3c2ccc2ccccc23)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile?
The InChIKey is QFIWBVUBKFIDLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13NO3/c1-24-15-9-6-14(7-10-15)19-17-11-8-13-4-2-3-5-16(13)20(17)25-21(23)18(19)12-22/h2-11H,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile?
4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile has a molecular weight of 327.34 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-oxobenzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 91973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).