ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone

C34H46FNO2 — CID 142907562

IUPACethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC=C.C=CC/C(=C/CCC)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(CC)cc1C.C=CO
InChIInChI=1S/C30H38FNO.C2H4O.C2H4/c1-5-8-10-26(9-6-2)28-21-29(25(7-3)19-22(28)4)30(33)32-17-15-24(16-18-32)20-23-11-13-27(31)14-12-23;1-2-3;1-2/h6,10-14,19,21,24H,2,5,7-9,15-18,20H2,1,3-4H3;2-3H,1H2;1-2H2/b26-10-;;
InChIKeyQCHOFTYEOUVJTO-LDUGYOCQSA-N
MW519.75 g/mol
LogP9.04
Rot. Bonds9

About ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone

ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (PubChem CID 142907562) has the molecular formula C34H46FNO2 and a molecular weight of 519.75 g/mol. Its IUPAC name is ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.

Molecular Properties

Compound Nameethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
PubChem CID142907562
Molecular FormulaC34H46FNO2
Molecular Weight519.75 g/mol
Exact Mass519.35
IUPAC Nameethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
SMILESC=C.C=CC/C(=C/CCC)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(CC)cc1C.C=CO
InChIInChI=1S/C30H38FNO.C2H4O.C2H4/c1-5-8-10-26(9-6-2)28-21-29(25(7-3)19-22(28)4)30(33)32-17-15-24(16-18-32)20-23-11-13-27(31)14-12-23;1-2-3;1-2/h6,10-14,19,21,24H,2,5,7-9,15-18,20H2,1,3-4H3;2-3H,1H2;1-2H2/b26-10-;;
InChIKeyQCHOFTYEOUVJTO-LDUGYOCQSA-N
XLogP9.04
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.75
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone with MolForge

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Related Compounds

(E)-3-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-4-methoxy-2-methylphenyl]-2-oxohex-3-enoic acid;propane
CID 142243982
(E)-3-[4-chloro-5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methylphenyl]-2-methylidenepent-3-enamide;ethane
CID 142871656
1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]butan-1-one
CID 110289503
3-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-N-(2-methoxyethyl)-4-methylbenzenesulfonamide
CID 60619054
(4-benzylpiperidin-1-yl)-[1-(4-fluorophenyl)-2-methyl-5-phenylpyrrol-3-yl]methanone
CID 4672434
[5-(5,5-dimethyl-4H-1,2-oxazol-3-yl)-2-hydroxyphenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;N-pentylformamide
CID 143180174
[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)methanone
CID 59105220
(6-amino-3-pyridinyl)-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 70706949
5-fluoro-3-[4-[(3-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 136554321
5-[1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]ethenyl]-6-methyl-3-oct-1-en-2-yl-1H-indole;propane
CID 142906898
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-2-methyl-1H-indol-3-yl]-2-oxoacetic acid
CID 10127085
2-[5-[4-[(4-fluorophenyl)methyl]piperidine-1-carbonyl]-1H-indol-3-yl]-2-oxoacetic acid
CID 10309796

Frequently Asked Questions

What is the IUPAC name of ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The IUPAC name of ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone (CID 142907562) is ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone.
What is the SMILES notation for ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The canonical SMILES for ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is C=C.C=CC/C(=C/CCC)c1cc(C(=O)N2CCC(Cc3ccc(F)cc3)CC2)c(CC)cc1C.C=CO.
What is the InChIKey of ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
The InChIKey is QCHOFTYEOUVJTO-LDUGYOCQSA-N. The full InChI is InChI=1S/C30H38FNO.C2H4O.C2H4/c1-5-8-10-26(9-6-2)28-21-29(25(7-3)19-22(28)4)30(33)32-17-15-24(16-18-32)20-23-11-13-27(31)14-12-23;1-2-3;1-2/h6,10-14,19,21,24H,2,5,7-9,15-18,20H2,1,3-4H3;2-3H,1H2;1-2H2/b26-10-;;.
What are the key properties of ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone?
ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone has a molecular weight of 519.75 g/mol, XLogP of 9.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethene;ethenol;[2-ethyl-4-methyl-5-[(4Z)-octa-1,4-dien-4-yl]phenyl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone is sourced from PubChem (CID 142907562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).