[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

C29H37FO4 — CID 123537052

IUPAC[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCOC1CC(c2cccc(F)c2)OC2(CCC(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C29H37FO4/c1-5-32-25-17-27(22-7-6-8-24(30)16-22)34-29(18-25)13-11-21(12-14-29)28(31)23-9-10-26(20(4)15-23)33-19(2)3/h6-10,15-16,19,21,25,27H,5,11-14,17-18H2,1-4H3
InChIKeyNULILPOSFHAOFY-UHFFFAOYSA-N
MW468.61 g/mol
LogP6.99
Rot. Bonds7

About [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone

[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (PubChem CID 123537052) has the molecular formula C29H37FO4 and a molecular weight of 468.61 g/mol. Its IUPAC name is [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.

Molecular Properties

Compound Name[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
PubChem CID123537052
Molecular FormulaC29H37FO4
Molecular Weight468.61 g/mol
Exact Mass468.27
IUPAC Name[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone
SMILESCCOC1CC(c2cccc(F)c2)OC2(CCC(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1
InChIInChI=1S/C29H37FO4/c1-5-32-25-17-27(22-7-6-8-24(30)16-22)34-29(18-25)13-11-21(12-14-29)28(31)23-9-10-26(20(4)15-23)33-19(2)3/h6-10,15-16,19,21,25,27H,5,11-14,17-18H2,1-4H3
InChIKeyNULILPOSFHAOFY-UHFFFAOYSA-N
XLogP6.99
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.61
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The IUPAC name of [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone (CID 123537052) is [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone.
What is the SMILES notation for [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The canonical SMILES for [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is CCOC1CC(c2cccc(F)c2)OC2(CCC(C(=O)c3ccc(OC(C)C)c(C)c3)CC2)C1.
What is the InChIKey of [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
The InChIKey is NULILPOSFHAOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FO4/c1-5-32-25-17-27(22-7-6-8-24(30)16-22)34-29(18-25)13-11-21(12-14-29)28(31)23-9-10-26(20(4)15-23)33-19(2)3/h6-10,15-16,19,21,25,27H,5,11-14,17-18H2,1-4H3.
What are the key properties of [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone?
[4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone has a molecular weight of 468.61 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethoxy-2-(3-fluorophenyl)-1-oxaspiro[5.5]undecan-9-yl]-(3-methyl-4-propan-2-yloxyphenyl)methanone is sourced from PubChem (CID 123537052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).