[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C19H21ClFNO6 — CID 66797728

IUPAC[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C19H21ClFNO6/c1-4-26-18(24)27-16-14(13-12(21)6-5-11(2)15(13)20)17(23)28-19(16)7-9-22(25-3)10-8-19/h5-6H,4,7-10H2,1-3H3
InChIKeyOCBMJSBEPLUQKU-UHFFFAOYSA-N
MW413.83 g/mol
LogP3.62
Rot. Bonds4

About [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 66797728) has the molecular formula C19H21ClFNO6 and a molecular weight of 413.83 g/mol. Its IUPAC name is [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID66797728
Molecular FormulaC19H21ClFNO6
Molecular Weight413.83 g/mol
Exact Mass413.10
IUPAC Name[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C19H21ClFNO6/c1-4-26-18(24)27-16-14(13-12(21)6-5-11(2)15(13)20)17(23)28-19(16)7-9-22(25-3)10-8-19/h5-6H,4,7-10H2,1-3H3
InChIKeyOCBMJSBEPLUQKU-UHFFFAOYSA-N
XLogP3.62
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.83
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 66797728) is [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(F)ccc(C)c2Cl)C(=O)OC12CCN(OC)CC2.
What is the InChIKey of [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is OCBMJSBEPLUQKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClFNO6/c1-4-26-18(24)27-16-14(13-12(21)6-5-11(2)15(13)20)17(23)28-19(16)7-9-22(25-3)10-8-19/h5-6H,4,7-10H2,1-3H3.
What are the key properties of [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 413.83 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-chloro-6-fluoro-3-methylphenyl)-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 66797728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).