2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile

C21H19NO3 — CID 2631092

IUPAC2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
SMILESCc1cc2oc(=O)cc(COc3ccccc3C#N)c2cc1C(C)C
InChIInChI=1S/C21H19NO3/c1-13(2)17-10-18-16(9-21(23)25-20(18)8-14(17)3)12-24-19-7-5-4-6-15(19)11-22/h4-10,13H,12H2,1-3H3
InChIKeyYLDSWMKWQHCQNN-UHFFFAOYSA-N
MW333.39 g/mol
LogP4.68
Rot. Bonds4

About 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile

2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile (PubChem CID 2631092) has the molecular formula C21H19NO3 and a molecular weight of 333.39 g/mol. Its IUPAC name is 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile.

Molecular Properties

Compound Name2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
PubChem CID2631092
Molecular FormulaC21H19NO3
Molecular Weight333.39 g/mol
Exact Mass333.14
IUPAC Name2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile
SMILESCc1cc2oc(=O)cc(COc3ccccc3C#N)c2cc1C(C)C
InChIInChI=1S/C21H19NO3/c1-13(2)17-10-18-16(9-21(23)25-20(18)8-14(17)3)12-24-19-7-5-4-6-15(19)11-22/h4-10,13H,12H2,1-3H3
InChIKeyYLDSWMKWQHCQNN-UHFFFAOYSA-N
XLogP4.68
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 54.68
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

3-methoxy-4-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzaldehyde
CID 35796035
4-[(4-chloro-3-methylphenoxy)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 4043101
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18280215
7-methyl-4-[(4-methylsulfonylphenoxy)methyl]-6-propan-2-ylchromen-2-one
CID 51174545
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 4-iodobenzoate
CID 4666084
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,4-dimethylbenzoate
CID 4591948
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-cyanophenoxy)acetate
CID 5172794
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3,5-dimethylbenzoate
CID 4611377
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-(2-methoxyphenyl)-2-phenylprop-2-enoate
CID 3926946
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 3-benzamidobutanoate
CID 55379892
4-[(dibenzylamino)methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 2465808
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl-(2-phenoxyethyl)azanium
CID 9256141

Frequently Asked Questions

What is the IUPAC name of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile?
The IUPAC name of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile (CID 2631092) is 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile.
What is the SMILES notation for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile?
The canonical SMILES for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile is Cc1cc2oc(=O)cc(COc3ccccc3C#N)c2cc1C(C)C.
What is the InChIKey of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile?
The InChIKey is YLDSWMKWQHCQNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO3/c1-13(2)17-10-18-16(9-21(23)25-20(18)8-14(17)3)12-24-19-7-5-4-6-15(19)11-22/h4-10,13H,12H2,1-3H3.
What are the key properties of 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile?
2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile has a molecular weight of 333.39 g/mol, XLogP of 4.68, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methoxy]benzonitrile is sourced from PubChem (CID 2631092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).