[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

C21H25F2NO6 — CID 66797633

IUPAC[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C(F)F)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C21H25F2NO6/c1-5-28-20(26)29-17-16(15-12(2)10-14(18(22)23)11-13(15)3)19(25)30-21(17)6-8-24(27-4)9-7-21/h10-11,18H,5-9H2,1-4H3
InChIKeyYENGTDMVCRBIAM-UHFFFAOYSA-N
MW425.43 g/mol
LogP4.08
Rot. Bonds5

About [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate

[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (PubChem CID 66797633) has the molecular formula C21H25F2NO6 and a molecular weight of 425.43 g/mol. Its IUPAC name is [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.

Molecular Properties

Compound Name[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
PubChem CID66797633
Molecular FormulaC21H25F2NO6
Molecular Weight425.43 g/mol
Exact Mass425.16
IUPAC Name[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate
SMILESCCOC(=O)OC1=C(c2c(C)cc(C(F)F)cc2C)C(=O)OC12CCN(OC)CC2
InChIInChI=1S/C21H25F2NO6/c1-5-28-20(26)29-17-16(15-12(2)10-14(18(22)23)11-13(15)3)19(25)30-21(17)6-8-24(27-4)9-7-21/h10-11,18H,5-9H2,1-4H3
InChIKeyYENGTDMVCRBIAM-UHFFFAOYSA-N
XLogP4.08
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.43
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The IUPAC name of [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate (CID 66797633) is [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate.
What is the SMILES notation for [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The canonical SMILES for [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is CCOC(=O)OC1=C(c2c(C)cc(C(F)F)cc2C)C(=O)OC12CCN(OC)CC2.
What is the InChIKey of [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
The InChIKey is YENGTDMVCRBIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F2NO6/c1-5-28-20(26)29-17-16(15-12(2)10-14(18(22)23)11-13(15)3)19(25)30-21(17)6-8-24(27-4)9-7-21/h10-11,18H,5-9H2,1-4H3.
What are the key properties of [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate?
[3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate has a molecular weight of 425.43 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(difluoromethyl)-2,6-dimethylphenyl]-8-methoxy-2-oxo-1-oxa-8-azaspiro[4.5]dec-3-en-4-yl] ethyl carbonate is sourced from PubChem (CID 66797633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).