ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate

C34H45FO4 — CID 123492863

IUPACethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C2COC3(CC(Cc4cc(CC)c(-c5ccc(F)cc5)c(OCC)c4)C3)C2)CC1
InChIInChI=1S/C34H45FO4/c1-5-25-17-23(18-30(37-6-2)31(25)27-8-10-29(35)11-9-27)16-24-19-34(20-24)21-28(22-39-34)26-12-14-33(4,15-13-26)32(36)38-7-3/h8-11,17-18,24,26,28H,5-7,12-16,19-22H2,1-4H3
InChIKeyHANDSFMEVYDVOB-UHFFFAOYSA-N
MW536.73 g/mol
LogP7.94
Rot. Bonds9

About ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate

ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate (PubChem CID 123492863) has the molecular formula C34H45FO4 and a molecular weight of 536.73 g/mol. Its IUPAC name is ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate
PubChem CID123492863
Molecular FormulaC34H45FO4
Molecular Weight536.73 g/mol
Exact Mass536.33
IUPAC Nameethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate
SMILESCCOC(=O)C1(C)CCC(C2COC3(CC(Cc4cc(CC)c(-c5ccc(F)cc5)c(OCC)c4)C3)C2)CC1
InChIInChI=1S/C34H45FO4/c1-5-25-17-23(18-30(37-6-2)31(25)27-8-10-29(35)11-9-27)16-24-19-34(20-24)21-28(22-39-34)26-12-14-33(4,15-13-26)32(36)38-7-3/h8-11,17-18,24,26,28H,5-7,12-16,19-22H2,1-4H3
InChIKeyHANDSFMEVYDVOB-UHFFFAOYSA-N
XLogP7.94
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.73
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-[[3-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 129110988
ethyl 1-[2-[[2-cyclopropyl-5-ethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898146
ethyl 1-[2-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]piperidine-4-carboxylate
CID 118897913
1-[4-[[3-[[3-ethoxy-4-(4-fluorophenyl)-5-propoxyphenyl]methyl]-4,5-dihydro-2H-1,3-oxazepin-6-yl]methyl]-1-methylcycloheptyl]propan-1-one
CID 123977166
ethyl 1-[2-[[3-cyclopropyl-4-(4-fluorophenyl)-5-(3-methylsulfonylpropoxy)phenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897699
ethyl 1-[2-[[3-cyclopropyl-4-(3,4-difluorophenyl)-5-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118898166
(2S)-5-[3-cyclopropyl-5-[[7-[4-(dihydroxymethyl)-4-methylcyclohexyl]-5-oxaspiro[3.4]oct-6-en-2-yl]methyl]-2-(4-fluorophenyl)phenoxy]-2-methylpentanoic acid
CID 129143354
1-[2-[[3,5-diethoxy-4-(3-hydroxy-5-methylphenyl)phenyl]methyl]-5-oxa-6-azaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylic acid
CID 129143298
2-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methylamino]benzoic acid
CID 166065021
ethyl 1-[2-[[5-cyclopropyl-4-(2,6-difluorophenyl)-2-ethoxyphenyl]methyl]-5-oxa-2,6-diazaspiro[3.4]oct-6-en-7-yl]-4-methylpiperidine-4-carboxylate
CID 118897871
tert-butyl N-[[1-[[3,5-diethoxy-4-(4-fluorophenyl)phenyl]methyl]piperidin-4-yl]methyl]carbamate
CID 166065031
ethyl 1-[2-(4-fluorophenyl)-1,3-thiazol-5-yl]cyclopropane-1-carboxylate
CID 169171819

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate (CID 123492863) is ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate is CCOC(=O)C1(C)CCC(C2COC3(CC(Cc4cc(CC)c(-c5ccc(F)cc5)c(OCC)c4)C3)C2)CC1.
What is the InChIKey of ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate?
The InChIKey is HANDSFMEVYDVOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FO4/c1-5-25-17-23(18-30(37-6-2)31(25)27-8-10-29(35)11-9-27)16-24-19-34(20-24)21-28(22-39-34)26-12-14-33(4,15-13-26)32(36)38-7-3/h8-11,17-18,24,26,28H,5-7,12-16,19-22H2,1-4H3.
What are the key properties of ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate?
ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate has a molecular weight of 536.73 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[[3-ethoxy-5-ethyl-4-(4-fluorophenyl)phenyl]methyl]-5-oxaspiro[3.4]octan-7-yl]-1-methylcyclohexane-1-carboxylate is sourced from PubChem (CID 123492863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).