ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate

C26H27NO2 — CID 23539733

IUPACethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate
SMILESC=C(CC(NC(c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-29-26(28)24(19-20(2)21-13-7-4-8-14-21)27-25(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,27H,2-3,19H2,1H3
InChIKeyZDTDSMOFQSSOEN-UHFFFAOYSA-N
MW385.51 g/mol
LogP5.40
Rot. Bonds9

About ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate

ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate (PubChem CID 23539733) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate.

Molecular Properties

Compound Nameethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate
PubChem CID23539733
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Nameethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate
SMILESC=C(CC(NC(c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-3-29-26(28)24(19-20(2)21-13-7-4-8-14-21)27-25(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,27H,2-3,19H2,1H3
InChIKeyZDTDSMOFQSSOEN-UHFFFAOYSA-N
XLogP5.40
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate?
The IUPAC name of ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate (CID 23539733) is ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate.
What is the SMILES notation for ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate?
The canonical SMILES for ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate is C=C(CC(NC(c1ccccc1)c1ccccc1)C(=O)OCC)c1ccccc1.
What is the InChIKey of ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate?
The InChIKey is ZDTDSMOFQSSOEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO2/c1-3-29-26(28)24(19-20(2)21-13-7-4-8-14-21)27-25(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24-25,27H,2-3,19H2,1H3.
What are the key properties of ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate?
ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate has a molecular weight of 385.51 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(benzhydrylamino)-4-phenylpent-4-enoate is sourced from PubChem (CID 23539733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).