4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile

C21H17NO3 — CID 2349528

IUPAC4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1
InChIInChI=1S/C21H17NO3/c22-12-14-5-7-15(8-6-14)13-24-16-9-10-18-17-3-1-2-4-19(17)21(23)25-20(18)11-16/h5-11H,1-4,13H2
InChIKeyAHPMGBASZWNSDJ-UHFFFAOYSA-N
MW331.37 g/mol
LogP4.12
Rot. Bonds3

About 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile

4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile (PubChem CID 2349528) has the molecular formula C21H17NO3 and a molecular weight of 331.37 g/mol. Its IUPAC name is 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
PubChem CID2349528
Molecular FormulaC21H17NO3
Molecular Weight331.37 g/mol
Exact Mass331.12
IUPAC Name4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1
InChIInChI=1S/C21H17NO3/c22-12-14-5-7-15(8-6-14)13-24-16-9-10-18-17-3-1-2-4-19(17)21(23)25-20(18)11-16/h5-11H,1-4,13H2
InChIKeyAHPMGBASZWNSDJ-UHFFFAOYSA-N
XLogP4.12
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 54.12
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 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile (CID 2349528) is 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2ccc3c4c(c(=O)oc3c2)CCCC4)cc1.
What is the InChIKey of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile?
The InChIKey is AHPMGBASZWNSDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO3/c22-12-14-5-7-15(8-6-14)13-24-16-9-10-18-17-3-1-2-4-19(17)21(23)25-20(18)11-16/h5-11H,1-4,13H2.
What are the key properties of 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile?
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile has a molecular weight of 331.37 g/mol, XLogP of 4.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 2349528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).