(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate

C20H26O6 — CID 23038882

IUPAC(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(OC)c(OC)c(OCC)c2ccc(OC)cc12
InChIInChI=1S/C20H26O6/c1-6-8-9-16(21)26-18-15-12-13(22-3)10-11-14(15)17(25-7-2)19(23-4)20(18)24-5/h10-12H,6-9H2,1-5H3
InChIKeyDVTFYPOTWJQGCZ-UHFFFAOYSA-N
MW362.42 g/mol
LogP4.36
Rot. Bonds9

About (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate

(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate (PubChem CID 23038882) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate.

Molecular Properties

Compound Name(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
PubChem CID23038882
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
SMILESCCCCC(=O)Oc1c(OC)c(OC)c(OCC)c2ccc(OC)cc12
InChIInChI=1S/C20H26O6/c1-6-8-9-16(21)26-18-15-12-13(22-3)10-11-14(15)17(25-7-2)19(23-4)20(18)24-5/h10-12H,6-9H2,1-5H3
InChIKeyDVTFYPOTWJQGCZ-UHFFFAOYSA-N
XLogP4.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 54.36
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

(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
(2,3,7-triethoxy-4-hexanoyloxynaphthalen-1-yl) 3-bromobenzoate
CID 23038865
[4-(2,2-dimethylpropanoyloxy)-2,3-dimethoxy-6-methylnaphthalen-1-yl] pentanoate
CID 23038432
(2,4-dimethoxyphenyl) pentanoate
CID 91361677
methyl 4-[9,10-dimethoxy-6-(4-methoxy-4-oxobutoxy)anthracen-2-yl]oxybutanoate
CID 159620499
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(7-methoxynaphthalen-2-yl) hexanoate
CID 60592520
(4-methoxy-2-nonanoyloxyphenyl) nonanoate
CID 140675759
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate?
The IUPAC name of (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate (CID 23038882) is (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate.
What is the SMILES notation for (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate?
The canonical SMILES for (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate is CCCCC(=O)Oc1c(OC)c(OC)c(OCC)c2ccc(OC)cc12.
What is the InChIKey of (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate?
The InChIKey is DVTFYPOTWJQGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O6/c1-6-8-9-16(21)26-18-15-12-13(22-3)10-11-14(15)17(25-7-2)19(23-4)20(18)24-5/h10-12H,6-9H2,1-5H3.
What are the key properties of (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate?
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate has a molecular weight of 362.42 g/mol, XLogP of 4.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate is sourced from PubChem (CID 23038882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).