[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

C22H17NO6 — CID 19227439

IUPAC[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H17NO6/c1-14-10-21(24)29-19-12-16(6-7-17(14)19)27-13-22(25)28-18-8-5-15(4-3-9-23)11-20(18)26-2/h3-8,10-12H,13H2,1-2H3/b4-3-
InChIKeyQUTRGBZVNBBOPO-ARJAWSKDSA-N
MW391.38 g/mol
LogP3.63
Rot. Bonds6

About [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate

[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (PubChem CID 19227439) has the molecular formula C22H17NO6 and a molecular weight of 391.38 g/mol. Its IUPAC name is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.

Molecular Properties

Compound Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
PubChem CID19227439
Molecular FormulaC22H17NO6
Molecular Weight391.38 g/mol
Exact Mass391.11
IUPAC Name[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
SMILESCOc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc2c(C)cc(=O)oc2c1
InChIInChI=1S/C22H17NO6/c1-14-10-21(24)29-19-12-16(6-7-17(14)19)27-13-22(25)28-18-8-5-15(4-3-9-23)11-20(18)26-2/h3-8,10-12H,13H2,1-2H3/b4-3-
InChIKeyQUTRGBZVNBBOPO-ARJAWSKDSA-N
XLogP3.63
TPSA98.76 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-methoxy-4-[(E)-2-naphthalen-1-ylethenyl]phenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19171238
(4-methyl-2-oxochromen-7-yl) (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 19172103
(2,6-dimethoxyphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7934790
(8-acetyl-4-methyl-2-oxochromen-7-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19172544
(3,4-dimethylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 9097338
(4-acetylphenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 7741120
(4-methyl-2-oxochromen-7-yl) (E)-3-(3,4-diacetyloxyphenyl)prop-2-enoate
CID 25096975
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(2,4-dichlorophenoxy)acetate
CID 19227656
propan-2-yl 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 2788108
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 3-(4-methoxyphenyl)propanoate
CID 19229339
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-chloroacetate
CID 19226223
(8,9,10-trimethoxy-6-oxobenzo[c]chromen-3-yl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 19168767

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The IUPAC name of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate (CID 19227439) is [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate.
What is the SMILES notation for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The canonical SMILES for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is COc1cc(/C=C\C#N)ccc1OC(=O)COc1ccc2c(C)cc(=O)oc2c1.
What is the InChIKey of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
The InChIKey is QUTRGBZVNBBOPO-ARJAWSKDSA-N. The full InChI is InChI=1S/C22H17NO6/c1-14-10-21(24)29-19-12-16(6-7-17(14)19)27-13-22(25)28-18-8-5-15(4-3-9-23)11-20(18)26-2/h3-8,10-12H,13H2,1-2H3/b4-3-.
What are the key properties of [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate?
[4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate has a molecular weight of 391.38 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-2-cyanoethenyl]-2-methoxyphenyl] 2-(4-methyl-2-oxochromen-7-yl)oxyacetate is sourced from PubChem (CID 19227439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).