2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate

C22H28ClFO4 — CID 175816022

IUPAC2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)OCCc1c(F)ccc2cc(OCOC)cc(Cl)c12
InChIInChI=1S/C22H28ClFO4/c1-4-6-15(5-2)11-21(25)27-10-9-18-20(24)8-7-16-12-17(28-14-26-3)13-19(23)22(16)18/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3
InChIKeyCNKCBBLRPUAAQM-UHFFFAOYSA-N
MW410.91 g/mol
LogP5.92
Rot. Bonds11

About 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate

2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate (PubChem CID 175816022) has the molecular formula C22H28ClFO4 and a molecular weight of 410.91 g/mol. Its IUPAC name is 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate.

Molecular Properties

Compound Name2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate
PubChem CID175816022
Molecular FormulaC22H28ClFO4
Molecular Weight410.91 g/mol
Exact Mass410.17
IUPAC Name2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate
SMILESCCCC(CC)CC(=O)OCCc1c(F)ccc2cc(OCOC)cc(Cl)c12
InChIInChI=1S/C22H28ClFO4/c1-4-6-15(5-2)11-21(25)27-10-9-18-20(24)8-7-16-12-17(28-14-26-3)13-19(23)22(16)18/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3
InChIKeyCNKCBBLRPUAAQM-UHFFFAOYSA-N
XLogP5.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.91
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-fluoro-4-[2-fluoro-6-(methoxymethoxy)-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-1-yl]butanoate
CID 171613204
[8-ethyl-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl] 2,2-dimethylbutanoate
CID 176690484
7-chloro-8-fluoro-3-(methoxymethoxy)naphthalen-1-ol
CID 169315137
[8-chloro-7-fluoro-3-(methoxymethoxy)naphthalen-1-yl]methyl-trimethylstannane
CID 169225350
tert-butyl-[2-[2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethoxy]-dimethylsilane
CID 171613475
methyl (2R)-2-(2,4-dichlorophenyl)-4-(4-fluorophenoxy)butanoate
CID 125465781
1-(2-chloro-6-fluorophenyl)-4-ethylhexan-2-one
CID 82920197
butyl 3-(2,3,6-trifluorophenyl)propanoate
CID 101489033
1-O-ethyl 3-O-[2-(2,3,4-trifluorophenyl)ethyl] propanedioate
CID 139826733
ethyl 2-[2-chloro-4-(methoxymethoxy)phenoxy]-4-fluorobenzoate
CID 67228085
2-chloro-6-propoxynaphthalene
CID 125116367
2-[[2-(3-chloro-4-fluorophenoxy)acetyl]amino]-4-methoxybutanoic acid
CID 120702011

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate?
The IUPAC name of 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate (CID 175816022) is 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate.
What is the SMILES notation for 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate?
The canonical SMILES for 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate is CCCC(CC)CC(=O)OCCc1c(F)ccc2cc(OCOC)cc(Cl)c12.
What is the InChIKey of 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate?
The InChIKey is CNKCBBLRPUAAQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFO4/c1-4-6-15(5-2)11-21(25)27-10-9-18-20(24)8-7-16-12-17(28-14-26-3)13-19(23)22(16)18/h7-8,12-13,15H,4-6,9-11,14H2,1-3H3.
What are the key properties of 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate?
2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate has a molecular weight of 410.91 g/mol, XLogP of 5.92, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-fluoro-6-(methoxymethoxy)naphthalen-1-yl]ethyl 3-ethylhexanoate is sourced from PubChem (CID 175816022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).