(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate

C24H31ClO6 — CID 149158579

IUPAC(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)C(C)(C)CC)c2ccc(Cl)cc12
InChIInChI=1S/C24H31ClO6/c1-7-11-18(26)30-20-17-14-15(25)12-13-16(17)19(31-23(27)24(5,6)8-2)21(28-9-3)22(20)29-10-4/h12-14H,7-11H2,1-6H3
InChIKeyTXPVQJKAQMMRIU-UHFFFAOYSA-N
MW450.96 g/mol
LogP6.34
Rot. Bonds10

About (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate

(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate (PubChem CID 149158579) has the molecular formula C24H31ClO6 and a molecular weight of 450.96 g/mol. Its IUPAC name is (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate.

Molecular Properties

Compound Name(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
PubChem CID149158579
Molecular FormulaC24H31ClO6
Molecular Weight450.96 g/mol
Exact Mass450.18
IUPAC Name(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
SMILESCCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)C(C)(C)CC)c2ccc(Cl)cc12
InChIInChI=1S/C24H31ClO6/c1-7-11-18(26)30-20-17-14-15(25)12-13-16(17)19(31-23(27)24(5,6)8-2)21(28-9-3)22(20)29-10-4/h12-14H,7-11H2,1-6H3
InChIKeyTXPVQJKAQMMRIU-UHFFFAOYSA-N
XLogP6.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[7-chloro-4-(2,2-dimethylpentanoyloxy)-2,3-diethoxynaphthalen-1-yl] 2-chlorobenzoate
CID 23038401
(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
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-4-[(4-chlorophenyl)methoxy]-2,3-diethoxynaphthalen-1-yl] acetate
CID 23038575
(3-chlorophenyl) 2,2-dimethylbutanoate
CID 174788639
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882
(4-butanoyloxy-7-chloro-2,3-dipropoxynaphthalen-1-yl) 1-fluorocyclohexa-2,4-diene-1-carboxylate
CID 149158570
(7-chloro-4-octanoyloxy-2,3-dipropoxynaphthalen-1-yl) 4-ethylbenzoate
CID 23038376
[4-acetyloxy-7-chloro-2,3-bis(3-methylphenoxy)naphthalen-1-yl] 2,2-dimethylpentanoate
CID 23038252

Frequently Asked Questions

What is the IUPAC name of (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The IUPAC name of (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate (CID 149158579) is (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate.
What is the SMILES notation for (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The canonical SMILES for (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate is CCCC(=O)Oc1c(OCC)c(OCC)c(OC(=O)C(C)(C)CC)c2ccc(Cl)cc12.
What is the InChIKey of (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate?
The InChIKey is TXPVQJKAQMMRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31ClO6/c1-7-11-18(26)30-20-17-14-15(25)12-13-16(17)19(31-23(27)24(5,6)8-2)21(28-9-3)22(20)29-10-4/h12-14H,7-11H2,1-6H3.
What are the key properties of (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate?
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate has a molecular weight of 450.96 g/mol, XLogP of 6.34, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate is sourced from PubChem (CID 149158579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).