(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

C25H29F2NO4 — CID 71666938

IUPAC(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(F)c(F)c3OC)CC2)C1
InChIInChI=1S/C25H29F2NO4/c1-3-31-18-15-21(17-7-5-4-6-8-17)32-25(16-18)11-13-28(14-12-25)24(29)19-9-10-20(26)22(27)23(19)30-2/h4-10,18,21H,3,11-16H2,1-2H3
InChIKeyMABFGQOBLUOZMA-UHFFFAOYSA-N
MW445.51 g/mol
LogP4.91
Rot. Bonds5

About (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 71666938) has the molecular formula C25H29F2NO4 and a molecular weight of 445.51 g/mol. Its IUPAC name is (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID71666938
Molecular FormulaC25H29F2NO4
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(F)c(F)c3OC)CC2)C1
InChIInChI=1S/C25H29F2NO4/c1-3-31-18-15-21(17-7-5-4-6-8-17)32-25(16-18)11-13-28(14-12-25)24(29)19-9-10-20(26)22(27)23(19)30-2/h4-10,18,21H,3,11-16H2,1-2H3
InChIKeyMABFGQOBLUOZMA-UHFFFAOYSA-N
XLogP4.91
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 71666938) is (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is CCOC1CC(c2ccccc2)OC2(CCN(C(=O)c3ccc(F)c(F)c3OC)CC2)C1.
What is the InChIKey of (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is MABFGQOBLUOZMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2NO4/c1-3-31-18-15-21(17-7-5-4-6-8-17)32-25(16-18)11-13-28(14-12-25)24(29)19-9-10-20(26)22(27)23(19)30-2/h4-10,18,21H,3,11-16H2,1-2H3.
What are the key properties of (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 445.51 g/mol, XLogP of 4.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 71666938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).