[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate

C24H31ClO6 — CID 54036580

IUPAC[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C24H31ClO6/c1-6-7-8-9-10-11-19(26)30-20-17-13-12-16(25)14-18(17)21(31-24(27)15(2)3)23(29-5)22(20)28-4/h12-15H,6-11H2,1-5H3
InChIKeyLJJOYYFXFINBBB-UHFFFAOYSA-N
MW450.96 g/mol
LogP6.34
Rot. Bonds11

About [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate

[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate (PubChem CID 54036580) has the molecular formula C24H31ClO6 and a molecular weight of 450.96 g/mol. Its IUPAC name is [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate.

Molecular Properties

Compound Name[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
PubChem CID54036580
Molecular FormulaC24H31ClO6
Molecular Weight450.96 g/mol
Exact Mass450.18
IUPAC Name[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
SMILESCCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)C)c2cc(Cl)ccc12
InChIInChI=1S/C24H31ClO6/c1-6-7-8-9-10-11-19(26)30-20-17-13-12-16(25)14-18(17)21(31-24(27)15(2)3)23(29-5)22(20)28-4/h12-15H,6-11H2,1-5H3
InChIKeyLJJOYYFXFINBBB-UHFFFAOYSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.96
LogP ≤ 56.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-propoxynaphthalen-1-yl) octanoate
CID 149158598
(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-acetyloxy-7-fluoro-2,3-dimethoxynaphthalen-1-yl) heptanoate
CID 23038843
(4-butoxy-2,3-dimethoxy-7-propan-2-ylnaphthalen-1-yl) octanoate
CID 23038514
(4-butan-2-yloxy-2,3-dimethoxy-6-propan-2-ylnaphthalen-1-yl) octanoate
CID 56613078
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
(2-heptanoyloxy-3-methoxyphenyl) heptanoate
CID 90024942
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
10-O-(2,5-dichlorophenyl) 1-O-pentyl decanedioate
CID 91729248
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
[2,3-di(octadecanoyloxy)phenyl] octadecanoate
CID 172679965

Frequently Asked Questions

What is the IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate?
The IUPAC name of [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate (CID 54036580) is [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate.
What is the SMILES notation for [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate?
The canonical SMILES for [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate is CCCCCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)C(C)C)c2cc(Cl)ccc12.
What is the InChIKey of [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate?
The InChIKey is LJJOYYFXFINBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO6/c1-6-7-8-9-10-11-19(26)30-20-17-13-12-16(25)14-18(17)21(31-24(27)15(2)3)23(29-5)22(20)28-4/h12-15H,6-11H2,1-5H3.
What are the key properties of [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate?
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate has a molecular weight of 450.96 g/mol, XLogP of 6.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate is sourced from PubChem (CID 54036580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).