[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate

C24H23NO6 — CID 23038876

IUPAC[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate
SMILESCOc1ccc(C(C)Oc2c(OC)c(OC)c(OC(C)=O)c3cccc(C#N)c23)cc1
InChIInChI=1S/C24H23NO6/c1-14(16-9-11-18(27-3)12-10-16)30-22-20-17(13-25)7-6-8-19(20)21(31-15(2)26)23(28-4)24(22)29-5/h6-12,14H,1-5H3
InChIKeyNXNILCPJBFPZCA-UHFFFAOYSA-N
MW421.45 g/mol
LogP4.80
Rot. Bonds7

About [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate

[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate (PubChem CID 23038876) has the molecular formula C24H23NO6 and a molecular weight of 421.45 g/mol. Its IUPAC name is [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate.

Molecular Properties

Compound Name[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate
PubChem CID23038876
Molecular FormulaC24H23NO6
Molecular Weight421.45 g/mol
Exact Mass421.15
IUPAC Name[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate
SMILESCOc1ccc(C(C)Oc2c(OC)c(OC)c(OC(C)=O)c3cccc(C#N)c23)cc1
InChIInChI=1S/C24H23NO6/c1-14(16-9-11-18(27-3)12-10-16)30-22-20-17(13-25)7-6-8-19(20)21(31-15(2)26)23(28-4)24(22)29-5/h6-12,14H,1-5H3
InChIKeyNXNILCPJBFPZCA-UHFFFAOYSA-N
XLogP4.80
TPSA87.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-hydroxy-2,3-dimethoxy-6-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67897809
(2-cyano-6-methylphenyl) acetate
CID 91679427
4-[1-(4-methoxyphenyl)ethoxy]benzonitrile
CID 117052702
2-(4-methoxyphenyl)-3-oxobutanenitrile
CID 159061964
[2-(1-cyanoethoxy)naphthalen-1-yl] acetate
CID 67786651
1-[4-(4-methoxyphenyl)phenyl]ethyl acetate
CID 14297718
2-(4-acetylphenoxy)benzene-1,3-dicarbonitrile
CID 2806212
[4-acetyloxy-3-methoxy-7-(1-phenylethoxy)naphthalen-1-yl] acetate
CID 67913070
[4-(1-hydroperoxyethyl)phenyl] acetate
CID 59899885
[4-[1-(4-methoxyphenyl)-3-methylbutyl]phenyl] acetate
CID 122519114
(6-methoxynaphthalen-1-yl) acetate
CID 11424471
[3-methoxy-8-[2-tri(propan-2-yl)silylethynyl]naphthalen-1-yl] acetate
CID 163223020

Frequently Asked Questions

What is the IUPAC name of [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate?
The IUPAC name of [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate (CID 23038876) is [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate.
What is the SMILES notation for [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate?
The canonical SMILES for [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate is COc1ccc(C(C)Oc2c(OC)c(OC)c(OC(C)=O)c3cccc(C#N)c23)cc1.
What is the InChIKey of [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate?
The InChIKey is NXNILCPJBFPZCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO6/c1-14(16-9-11-18(27-3)12-10-16)30-22-20-17(13-25)7-6-8-19(20)21(31-15(2)26)23(28-4)24(22)29-5/h6-12,14H,1-5H3.
What are the key properties of [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate?
[5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate has a molecular weight of 421.45 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-cyano-2,3-dimethoxy-4-[1-(4-methoxyphenyl)ethoxy]naphthalen-1-yl] acetate is sourced from PubChem (CID 23038876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).