(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone

C27H31F3O4 — CID 123664914

IUPAC(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCC(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C27H31F3O4/c1-3-33-21-16-24(18-7-5-4-6-8-18)34-26(17-21)13-11-19(12-14-26)25(31)20-9-10-23(32-2)22(15-20)27(28,29)30/h4-10,15,19,21,24H,3,11-14,16-17H2,1-2H3
InChIKeyGRRGOJICCOWZEZ-UHFFFAOYSA-N
MW476.54 g/mol
LogP6.78
Rot. Bonds6

About (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone

(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone (PubChem CID 123664914) has the molecular formula C27H31F3O4 and a molecular weight of 476.54 g/mol. Its IUPAC name is (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone.

Molecular Properties

Compound Name(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
PubChem CID123664914
Molecular FormulaC27H31F3O4
Molecular Weight476.54 g/mol
Exact Mass476.22
IUPAC Name(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
SMILESCCOC1CC(c2ccccc2)OC2(CCC(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1
InChIInChI=1S/C27H31F3O4/c1-3-33-21-16-24(18-7-5-4-6-8-18)34-26(17-21)13-11-19(12-14-26)25(31)20-9-10-23(32-2)22(15-20)27(28,29)30/h4-10,15,19,21,24H,3,11-14,16-17H2,1-2H3
InChIKeyGRRGOJICCOWZEZ-UHFFFAOYSA-N
XLogP6.78
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.54
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S,4S)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[4-methoxy-3-(trifluoromethyl)phenyl]methanone
CID 126740923
[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
CID 123537052
(3,5-dimethoxy-4-methylphenyl)-[(2R,4R)-4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl]methanone
CID 126740904
(4-chloro-3-methylphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 123839158
(3,5-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666200
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-methoxy-5-methyl-3-pyridinyl)methanone
CID 71667074
(3,4-difluoro-2-methoxyphenyl)-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
CID 71666938
(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(6-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 71668107
[(2R,4R)-4-ethoxy-2-(4-fluorophenyl)-1-oxa-9-azaspiro[5.5]undecan-9-yl]-[3-fluoro-4-(2-hydroxypropan-2-yl)phenyl]methanone
CID 71652166
3,4-dihydro-2H-chromen-8-yl-(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(4-methoxy-3-methylphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methoxyphenyl)methanone;(4-ethoxy-2-phenyl-1-oxa-9-azaspiro[5.5]undecan-9-yl)-(2-methylphenyl)methanone
CID 159208352
8-azabicyclo[3.2.1]octan-3-yl-[3-methoxy-4-(trifluoromethyl)phenyl]methanone
CID 171942745
ethyl 1-[4-methoxy-3-(trifluoromethyl)benzoyl]-2-methylazetidine-2-carboxylate
CID 46947955

Frequently Asked Questions

What is the IUPAC name of (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The IUPAC name of (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone (CID 123664914) is (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone.
What is the SMILES notation for (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The canonical SMILES for (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone is CCOC1CC(c2ccccc2)OC2(CCC(C(=O)c3ccc(OC)c(C(F)(F)F)c3)CC2)C1.
What is the InChIKey of (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
The InChIKey is GRRGOJICCOWZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3O4/c1-3-33-21-16-24(18-7-5-4-6-8-18)34-26(17-21)13-11-19(12-14-26)25(31)20-9-10-23(32-2)22(15-20)27(28,29)30/h4-10,15,19,21,24H,3,11-14,16-17H2,1-2H3.
What are the key properties of (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone?
(4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone has a molecular weight of 476.54 g/mol, XLogP of 6.78, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxy-2-phenyl-1-oxaspiro[5.5]undecan-9-yl)-[4-methoxy-3-(trifluoromethyl)phenyl]methanone is sourced from PubChem (CID 123664914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).