[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate

C24H21Cl2NO5 — CID 23038701

IUPAC[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCCC(Oc1c(OC)c(OC)c(OC(C)=O)c2cc(C#N)ccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2NO5/c1-5-20(17-9-7-15(25)11-19(17)26)32-21-16-8-6-14(12-27)10-18(16)22(31-13(2)28)24(30-4)23(21)29-3/h6-11,20H,5H2,1-4H3
InChIKeyYGBGTOHRJOAJDT-UHFFFAOYSA-N
MW474.34 g/mol
LogP6.49
Rot. Bonds7

About [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate

[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate (PubChem CID 23038701) has the molecular formula C24H21Cl2NO5 and a molecular weight of 474.34 g/mol. Its IUPAC name is [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate.

Molecular Properties

Compound Name[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate
PubChem CID23038701
Molecular FormulaC24H21Cl2NO5
Molecular Weight474.34 g/mol
Exact Mass473.08
IUPAC Name[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate
SMILESCCC(Oc1c(OC)c(OC)c(OC(C)=O)c2cc(C#N)ccc12)c1ccc(Cl)cc1Cl
InChIInChI=1S/C24H21Cl2NO5/c1-5-20(17-9-7-15(25)11-19(17)26)32-21-16-8-6-14(12-27)10-18(16)22(31-13(2)28)24(30-4)23(21)29-3/h6-11,20H,5H2,1-4H3
InChIKeyYGBGTOHRJOAJDT-UHFFFAOYSA-N
XLogP6.49
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.34
LogP ≤ 56.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-cyano-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038504
[4-acetyloxy-2,3-di(butan-2-yloxy)-6-chloronaphthalen-1-yl] 3-methylbutanoate
CID 56628550
2-(4-cyanophenoxy)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylpropanamide
CID 55584576
[2,3-di(butan-2-yloxy)-4-butoxy-6-chloronaphthalen-1-yl] acetate
CID 149158610
bicyclo[2.2.0]hexa-1,3,5-triene;(7-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) acetate
CID 23038234
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
2-(4-cyanophenoxy)-N-[1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 55584400
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
2-(4-cyanoanilino)-N-[(1S)-1-(2,4-dichlorophenyl)ethyl]-N-methylacetamide
CID 52732261
[4-acetyloxy-2,3-dimethoxy-6-(methylamino)naphthalen-1-yl] acetate
CID 23038333
2-(2,4-dichlorophenyl)-3-oxo-4-propylheptanenitrile
CID 82985528
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598

Frequently Asked Questions

What is the IUPAC name of [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate?
The IUPAC name of [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate (CID 23038701) is [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate.
What is the SMILES notation for [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate?
The canonical SMILES for [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate is CCC(Oc1c(OC)c(OC)c(OC(C)=O)c2cc(C#N)ccc12)c1ccc(Cl)cc1Cl.
What is the InChIKey of [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate?
The InChIKey is YGBGTOHRJOAJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO5/c1-5-20(17-9-7-15(25)11-19(17)26)32-21-16-8-6-14(12-27)10-18(16)22(31-13(2)28)24(30-4)23(21)29-3/h6-11,20H,5H2,1-4H3.
What are the key properties of [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate?
[7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate has a molecular weight of 474.34 g/mol, XLogP of 6.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-cyano-4-[1-(2,4-dichlorophenyl)propoxy]-2,3-dimethoxynaphthalen-1-yl] acetate is sourced from PubChem (CID 23038701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).