(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate

C23H31ClO5 — CID 149158598

IUPAC(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCC)c2cc(Cl)ccc12
InChIInChI=1S/C23H31ClO5/c1-5-7-8-9-10-11-19(25)29-21-17-13-12-16(24)15-18(17)20(28-14-6-2)22(26-3)23(21)27-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyGXJUQXPJGQYVST-UHFFFAOYSA-N
MW422.95 g/mol
LogP6.57
Rot. Bonds12

About (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate

(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate (PubChem CID 149158598) has the molecular formula C23H31ClO5 and a molecular weight of 422.95 g/mol. Its IUPAC name is (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate.

Molecular Properties

Compound Name(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
PubChem CID149158598
Molecular FormulaC23H31ClO5
Molecular Weight422.95 g/mol
Exact Mass422.19
IUPAC Name(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCC)c2cc(Cl)ccc12
InChIInChI=1S/C23H31ClO5/c1-5-7-8-9-10-11-19(25)29-21-17-13-12-16(24)15-18(17)20(28-14-6-2)22(26-3)23(21)27-4/h12-13,15H,5-11,14H2,1-4H3
InChIKeyGXJUQXPJGQYVST-UHFFFAOYSA-N
XLogP6.57
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.95
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
CID 149158601
(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
(4-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
[6-chloro-4-(4-fluorobenzoyl)oxy-2,3-dipropoxynaphthalen-1-yl] 4-fluorobenzoate
CID 23038540

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate?
The IUPAC name of (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate (CID 149158598) is (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate.
What is the SMILES notation for (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate?
The canonical SMILES for (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate is CCCCCCCC(=O)Oc1c(OC)c(OC)c(OCCC)c2cc(Cl)ccc12.
What is the InChIKey of (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate?
The InChIKey is GXJUQXPJGQYVST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClO5/c1-5-7-8-9-10-11-19(25)29-21-17-13-12-16(24)15-18(17)20(28-14-6-2)22(26-3)23(21)27-4/h12-13,15H,5-11,14H2,1-4H3.
What are the key properties of (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate?
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate has a molecular weight of 422.95 g/mol, XLogP of 6.57, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate is sourced from PubChem (CID 149158598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).