4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile

C17H11NO3 — CID 2089139

IUPAC4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H11NO3/c18-10-12-1-3-13(4-2-12)11-20-15-7-5-14-6-8-17(19)21-16(14)9-15/h1-9H,11H2
InChIKeyFOABDGKFSKGPAI-UHFFFAOYSA-N
MW277.28 g/mol
LogP3.24
Rot. Bonds3

About 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile

4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile (PubChem CID 2089139) has the molecular formula C17H11NO3 and a molecular weight of 277.28 g/mol. Its IUPAC name is 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
PubChem CID2089139
Molecular FormulaC17H11NO3
Molecular Weight277.28 g/mol
Exact Mass277.07
IUPAC Name4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1
InChIInChI=1S/C17H11NO3/c18-10-12-1-3-13(4-2-12)11-20-15-7-5-14-6-8-17(19)21-16(14)9-15/h1-9H,11H2
InChIKeyFOABDGKFSKGPAI-UHFFFAOYSA-N
XLogP3.24
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 2906140
7-[(3,5-diaminophenyl)methoxy]chromen-2-one
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7-[[4-[[(4-cyanophenyl)methyl-methylamino]methyl]phenyl]methoxy]-2-oxochromene-3-carbonitrile;hydrochloride
CID 122180460
4-[(4-cyanophenoxy)methyl]benzonitrile
CID 7894350
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxymethyl]benzonitrile
CID 2349528
2-(2-oxochromen-7-yl)oxy-N-[[4-(phenoxymethyl)phenyl]methyl]acetamide
CID 39503721
6-phenylmethoxychromen-2-one
CID 59816113
4-[(7-hydroxynaphthalen-2-yl)oxymethyl]benzonitrile
CID 43326483
7-[[4-[2-[benzyl(methyl)amino]ethyl]phenyl]methoxy]chromen-2-one
CID 122180470
4-[[[4-[[4-(hydroxymethyl)-2-oxochromen-7-yl]oxymethyl]phenyl]methyl-methylamino]methyl]benzonitrile;hydrochloride
CID 122180467
(2-oxochromen-7-yl) 2-(4-cyanophenoxy)propanoate
CID 16550575
7-[2-(4-propoxyphenoxy)ethoxy]chromen-2-one
CID 112775413

Frequently Asked Questions

What is the IUPAC name of 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile?
The IUPAC name of 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile (CID 2089139) is 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile?
The canonical SMILES for 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2ccc3ccc(=O)oc3c2)cc1.
What is the InChIKey of 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile?
The InChIKey is FOABDGKFSKGPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO3/c18-10-12-1-3-13(4-2-12)11-20-15-7-5-14-6-8-17(19)21-16(14)9-15/h1-9H,11H2.
What are the key properties of 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile?
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile has a molecular weight of 277.28 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 2089139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).