ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate

C33H38FNO4 — CID 145435757

IUPACethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCC.COC(=O)C1C(OC(C)=O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C31H32FNO4.C2H6/c1-21-24(11-7-12-27(21)25-9-5-4-6-10-25)16-17-26-15-14-23(19-28(26)32)20-33-18-8-13-29(37-22(2)34)30(33)31(35)36-3;1-2/h4-7,9-12,14-17,19,29-30H,8,13,18,20H2,1-3H3;1-2H3/b17-16+;
InChIKeyODEUZMOSONCBHO-CMBBICFISA-N
MW531.67 g/mol
LogP7.07
Rot. Bonds7

About ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate

ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate (PubChem CID 145435757) has the molecular formula C33H38FNO4 and a molecular weight of 531.67 g/mol. Its IUPAC name is ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
PubChem CID145435757
Molecular FormulaC33H38FNO4
Molecular Weight531.67 g/mol
Exact Mass531.28
IUPAC Nameethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate
SMILESCC.COC(=O)C1C(OC(C)=O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1
InChIInChI=1S/C31H32FNO4.C2H6/c1-21-24(11-7-12-27(21)25-9-5-4-6-10-25)16-17-26-15-14-23(19-28(26)32)20-33-18-8-13-29(37-22(2)34)30(33)31(35)36-3;1-2/h4-7,9-12,14-17,19,29-30H,8,13,18,20H2,1-3H3;1-2H3/b17-16+;
InChIKeyODEUZMOSONCBHO-CMBBICFISA-N
XLogP7.07
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.67
LogP ≤ 57.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The IUPAC name of ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate (CID 145435757) is ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate.
What is the SMILES notation for ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The canonical SMILES for ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate is CC.COC(=O)C1C(OC(C)=O)CCCN1Cc1ccc(/C=C/c2cccc(-c3ccccc3)c2C)c(F)c1.
What is the InChIKey of ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
The InChIKey is ODEUZMOSONCBHO-CMBBICFISA-N. The full InChI is InChI=1S/C31H32FNO4.C2H6/c1-21-24(11-7-12-27(21)25-9-5-4-6-10-25)16-17-26-15-14-23(19-28(26)32)20-33-18-8-13-29(37-22(2)34)30(33)31(35)36-3;1-2/h4-7,9-12,14-17,19,29-30H,8,13,18,20H2,1-3H3;1-2H3/b17-16+;.
What are the key properties of ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate?
ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate has a molecular weight of 531.67 g/mol, XLogP of 7.07, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-acetyloxy-1-[[3-fluoro-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methyl]piperidine-2-carboxylate is sourced from PubChem (CID 145435757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).