ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine

C43H62FNO — CID 143736314

IUPACethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine
SMILESC=C/C=C(/c1ccc(OC)c(CC)c1)C(C)C(C)C(=C)C.CC.CC.Cc1ccc(N2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H28O.C19H22FN.2C2H6/c1-8-10-19(16(6)15(5)14(3)4)18-11-12-20(21-7)17(9-2)13-18;1-15-2-8-19(9-3-15)21-12-10-17(11-13-21)14-16-4-6-18(20)7-5-16;2*1-2/h8,10-13,15-16H,1,3,9H2,2,4-7H3;2-9,17H,10-14H2,1H3;2*1-2H3/b19-10+;;;
InChIKeyKZUPMXDPUARDHP-DWZOPUQCSA-N
MW627.97 g/mol
LogP12.32
Rot. Bonds10

About ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine

ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine (PubChem CID 143736314) has the molecular formula C43H62FNO and a molecular weight of 627.97 g/mol. Its IUPAC name is ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine.

Molecular Properties

Compound Nameethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine
PubChem CID143736314
Molecular FormulaC43H62FNO
Molecular Weight627.97 g/mol
Exact Mass627.48
IUPAC Nameethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine
SMILESC=C/C=C(/c1ccc(OC)c(CC)c1)C(C)C(C)C(=C)C.CC.CC.Cc1ccc(N2CCC(Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C20H28O.C19H22FN.2C2H6/c1-8-10-19(16(6)15(5)14(3)4)18-11-12-20(21-7)17(9-2)13-18;1-15-2-8-19(9-3-15)21-12-10-17(11-13-21)14-16-4-6-18(20)7-5-16;2*1-2/h8,10-13,15-16H,1,3,9H2,2,4-7H3;2-9,17H,10-14H2,1H3;2*1-2H3/b19-10+;;;
InChIKeyKZUPMXDPUARDHP-DWZOPUQCSA-N
XLogP12.32
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.97
LogP ≤ 512.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine with MolForge

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Related Compounds

1-[3-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-4-methoxyphenyl]ethanone
CID 8704243
(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
CID 142243982
4-benzyl-1-(4-methylphenyl)piperidine
CID 101028203
[1-[4-(3,4-dimethoxyphenyl)phenyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 70424100
4-benzyl-1-(3,4-dimethoxyphenyl)piperidine
CID 110452584
methyl N-[(2S)-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 97187729
4-methoxy-N-[1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]-3-prop-2-enylbenzamide
CID 132659687
1-[4-[(2R)-3-[4-(4-fluorophenyl)piperazin-1-ium-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
CID 6973191
acetylene;ethane;5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-1,6-dimethyl-3-prop-1-en-2-ylindole;2-methylbutane;prop-1-ene
CID 142906896
1-[4-(4-benzylpiperidin-1-yl)phenyl]ethanone
CID 39402702
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethyl acetate
CID 174459839
1-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-2-hydroxy-3-methylpentan-1-one
CID 136518814

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine?
The IUPAC name of ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine (CID 143736314) is ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine.
What is the SMILES notation for ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine?
The canonical SMILES for ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine is C=C/C=C(/c1ccc(OC)c(CC)c1)C(C)C(C)C(=C)C.CC.CC.Cc1ccc(N2CCC(Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine?
The InChIKey is KZUPMXDPUARDHP-DWZOPUQCSA-N. The full InChI is InChI=1S/C20H28O.C19H22FN.2C2H6/c1-8-10-19(16(6)15(5)14(3)4)18-11-12-20(21-7)17(9-2)13-18;1-15-2-8-19(9-3-15)21-12-10-17(11-13-21)14-16-4-6-18(20)7-5-16;2*1-2/h8,10-13,15-16H,1,3,9H2,2,4-7H3;2-9,17H,10-14H2,1H3;2*1-2H3/b19-10+;;;.
What are the key properties of ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine?
ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine has a molecular weight of 627.97 g/mol, XLogP of 12.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-1-methoxy-4-[(3E)-5,6,7-trimethylocta-1,3,7-trien-4-yl]benzene;4-[(4-fluorophenyl)methyl]-1-(4-methylphenyl)piperidine is sourced from PubChem (CID 143736314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).