ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate

C28H41NO2 — CID 144649391

IUPACethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate
SMILESCC.CNc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H35NO2.C2H6/c1-19(2)24(28)29-18-25(3,4)16-17-26(5,6)22-12-8-20(9-13-22)21-10-14-23(27-7)15-11-21;1-2/h8-17,19,27H,18H2,1-7H3;1-2H3/b17-16+;
InChIKeyODHSHQJGJCNNHZ-CMBBICFISA-N
MW423.64 g/mol
LogP7.48
Rot. Bonds8

About ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate

ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate (PubChem CID 144649391) has the molecular formula C28H41NO2 and a molecular weight of 423.64 g/mol. Its IUPAC name is ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate.

Molecular Properties

Compound Nameethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate
PubChem CID144649391
Molecular FormulaC28H41NO2
Molecular Weight423.64 g/mol
Exact Mass423.31
IUPAC Nameethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate
SMILESCC.CNc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1
InChIInChI=1S/C26H35NO2.C2H6/c1-19(2)24(28)29-18-25(3,4)16-17-26(5,6)22-12-8-20(9-13-22)21-10-14-23(27-7)15-11-21;1-2/h8-17,19,27H,18H2,1-7H3;1-2H3/b17-16+;
InChIKeyODHSHQJGJCNNHZ-CMBBICFISA-N
XLogP7.48
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.64
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate?
The IUPAC name of ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate (CID 144649391) is ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate.
What is the SMILES notation for ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate?
The canonical SMILES for ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate is CC.CNc1ccc(-c2ccc(C(C)(C)/C=C/C(C)(C)COC(=O)C(C)C)cc2)cc1.
What is the InChIKey of ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate?
The InChIKey is ODHSHQJGJCNNHZ-CMBBICFISA-N. The full InChI is InChI=1S/C26H35NO2.C2H6/c1-19(2)24(28)29-18-25(3,4)16-17-26(5,6)22-12-8-20(9-13-22)21-10-14-23(27-7)15-11-21;1-2/h8-17,19,27H,18H2,1-7H3;1-2H3/b17-16+;.
What are the key properties of ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate?
ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate has a molecular weight of 423.64 g/mol, XLogP of 7.48, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[(E)-2,2,5-trimethyl-5-[4-[4-(methylamino)phenyl]phenyl]hex-3-enyl] 2-methylpropanoate is sourced from PubChem (CID 144649391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).