(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate

C19H21ClO6 — CID 149158601

IUPAC(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cl)ccc12
InChIInChI=1S/C19H21ClO6/c1-5-7-15(22)26-16-12-9-8-11(20)10-13(12)17(25-14(21)6-2)19(24-4)18(16)23-3/h8-10H,5-7H2,1-4H3
InChIKeyQNZLFUKTKNOHCE-UHFFFAOYSA-N
MW380.82 g/mol
LogP4.53
Rot. Bonds7

About (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate

(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate (PubChem CID 149158601) has the molecular formula C19H21ClO6 and a molecular weight of 380.82 g/mol. Its IUPAC name is (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate.

Molecular Properties

Compound Name(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
PubChem CID149158601
Molecular FormulaC19H21ClO6
Molecular Weight380.82 g/mol
Exact Mass380.10
IUPAC Name(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate
SMILESCCCC(=O)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cl)ccc12
InChIInChI=1S/C19H21ClO6/c1-5-7-15(22)26-16-12-9-8-11(20)10-13(12)17(25-14(21)6-2)19(24-4)18(16)23-3/h8-10H,5-7H2,1-4H3
InChIKeyQNZLFUKTKNOHCE-UHFFFAOYSA-N
XLogP4.53
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.82
LogP ≤ 54.53
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

(6-chloro-4-hydroxy-2,3-dimethoxynaphthalen-1-yl) butanoate
CID 23038661
(6-chloro-2,3-dimethoxy-4-propoxynaphthalen-1-yl) octanoate
CID 149158598
[6-chloro-2,3-dimethoxy-4-(2-methylpropanoyloxy)naphthalen-1-yl] octanoate
CID 54036580
(4-butanoyloxy-6-chloro-2,3-diethoxynaphthalen-1-yl) 2,2-dimethylbutanoate
CID 149158579
(2,3-dimethoxy-6-methyl-4-propoxynaphthalen-1-yl) propanoate
CID 23038323
(4-acetyloxy-2,3-dimethoxy-7-methylsulfinylnaphthalen-1-yl) butanoate
CID 23038446
(7-chloro-4-hydroxy-2,3-diphenoxynaphthalen-1-yl) butanoate
CID 23038223
[6-chloro-4-[2-(4-ethylphenyl)ethoxy]-2,3-dimethoxynaphthalen-1-yl] 2-(4-ethylphenyl)acetate
CID 54240287
(4-butanoyloxy-6-chloro-2,3-dipropoxynaphthalen-1-yl) 4-fluorobenzoate
CID 149158565
[6-chloro-2,3-dimethoxy-4-(2-methylhexoxycarbonyloxy)naphthalen-1-yl] 2-methylhexyl carbonate
CID 19886723
(4-acetyloxy-7-chloro-2,3-diphenoxynaphthalen-1-yl) pentanoate
CID 149158606
(4-ethoxy-2,3,7-trimethoxynaphthalen-1-yl) pentanoate
CID 23038882

Frequently Asked Questions

What is the IUPAC name of (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The IUPAC name of (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate (CID 149158601) is (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate.
What is the SMILES notation for (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The canonical SMILES for (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate is CCCC(=O)Oc1c(OC)c(OC)c(OC(=O)CC)c2cc(Cl)ccc12.
What is the InChIKey of (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
The InChIKey is QNZLFUKTKNOHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClO6/c1-5-7-15(22)26-16-12-9-8-11(20)10-13(12)17(25-14(21)6-2)19(24-4)18(16)23-3/h8-10H,5-7H2,1-4H3.
What are the key properties of (6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate?
(6-chloro-2,3-dimethoxy-4-propanoyloxynaphthalen-1-yl) butanoate has a molecular weight of 380.82 g/mol, XLogP of 4.53, 7 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-propanoyloxynaphthalen-1-yl) butanoate is sourced from PubChem (CID 149158601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).