4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile

C20H17NO4 — CID 7757377

IUPAC4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
SMILESCCc1ccc2c(COc3ccc(C#N)cc3OC)cc(=O)oc2c1
InChIInChI=1S/C20H17NO4/c1-3-13-4-6-16-15(10-20(22)25-18(16)8-13)12-24-17-7-5-14(11-21)9-19(17)23-2/h4-10H,3,12H2,1-2H3
InChIKeyJFMJGRLWIBKNES-UHFFFAOYSA-N
MW335.36 g/mol
LogP3.81
Rot. Bonds5

About 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile

4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile (PubChem CID 7757377) has the molecular formula C20H17NO4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
PubChem CID7757377
Molecular FormulaC20H17NO4
Molecular Weight335.36 g/mol
Exact Mass335.12
IUPAC Name4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
SMILESCCc1ccc2c(COc3ccc(C#N)cc3OC)cc(=O)oc2c1
InChIInChI=1S/C20H17NO4/c1-3-13-4-6-16-15(10-20(22)25-18(16)8-13)12-24-17-7-5-14(11-21)9-19(17)23-2/h4-10H,3,12H2,1-2H3
InChIKeyJFMJGRLWIBKNES-UHFFFAOYSA-N
XLogP3.81
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-chloro-7-methyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile
CID 7757353
7-ethyl-4-[(2-methoxy-5-nitrophenoxy)methyl]chromen-2-one
CID 7931803
7-ethyl-4-(methoxymethyl)chromen-2-one
CID 88901844
(7-ethyl-2-oxochromen-4-yl)methyl 2,4,5-trimethoxybenzoate
CID 8753682
4-[(2-chlorophenoxy)methyl]-7-ethylchromen-2-one
CID 7815926
7-ethyl-4-[(4-nitrophenoxy)methyl]chromen-2-one
CID 7816839
4-[(4-cyanophenyl)methoxy]-3-methoxybenzonitrile
CID 4808207
(7-ethyl-2-oxochromen-4-yl)methyl 3-fluoro-4-methoxybenzoate
CID 8702528
(7-ethyl-2-oxochromen-4-yl)methyl 3-(2-methoxyphenoxy)propanoate
CID 18228106
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
(7-ethyl-2-oxochromen-4-yl)methyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7966052
(7-ethyl-2-oxochromen-4-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615722

Frequently Asked Questions

What is the IUPAC name of 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile (CID 7757377) is 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile is CCc1ccc2c(COc3ccc(C#N)cc3OC)cc(=O)oc2c1.
What is the InChIKey of 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
The InChIKey is JFMJGRLWIBKNES-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4/c1-3-13-4-6-16-15(10-20(22)25-18(16)8-13)12-24-17-7-5-14(11-21)9-19(17)23-2/h4-10H,3,12H2,1-2H3.
What are the key properties of 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile?
4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile has a molecular weight of 335.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(7-ethyl-2-oxochromen-4-yl)methoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 7757377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).