methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate

C23H21NO3 — CID 102158076

IUPACmethyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate
SMILESCC=C=CC(Cc1ccccc1)(NC(=O)C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H21NO3/c1-3-4-17-23(22(26)27-2,18-20-13-9-6-10-14-20)24-21(25)16-15-19-11-7-5-8-12-19/h3,5-14,17H,18H2,1-2H3,(H,24,25)
InChIKeyFAVNODIQMNZGOW-UHFFFAOYSA-N
MW359.43 g/mol
LogP3.04
Rot. Bonds5

About methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate

methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate (PubChem CID 102158076) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate.

Molecular Properties

Compound Namemethyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate
PubChem CID102158076
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namemethyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate
SMILESCC=C=CC(Cc1ccccc1)(NC(=O)C#Cc1ccccc1)C(=O)OC
InChIInChI=1S/C23H21NO3/c1-3-4-17-23(22(26)27-2,18-20-13-9-6-10-14-20)24-21(25)16-15-19-11-7-5-8-12-19/h3,5-14,17H,18H2,1-2H3,(H,24,25)
InChIKeyFAVNODIQMNZGOW-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl (E)-2-benzyl-4-chloro-2-[(2,2,2-trifluoroacetyl)amino]but-3-enoate
CID 10958621
methyl 2-(3-phenylprop-2-ynoylamino)acetate
CID 17144567
methyl 2-cyano-2-methyl-3-phenylpropanoate
CID 11790291
methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
CID 101108457
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
methyl (2S)-3-amino-2-benzyl-2-methyl-3-oxopropanoate
CID 10933012
azane;carbamic acid;methyl 2,2-dimethyl-3-phenylpropanoate
CID 174615049
methyl 2-benzyl-3-bromo-2-hydroxypropanoate
CID 77389738
methyl (2R)-2-methoxy-2-methyl-3-phenylpropanoate
CID 57421207
N-[(E)-but-2-enyl]-3-phenylprop-2-ynamide
CID 11805711

Frequently Asked Questions

What is the IUPAC name of methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate?
The IUPAC name of methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate (CID 102158076) is methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate.
What is the SMILES notation for methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate?
The canonical SMILES for methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate is CC=C=CC(Cc1ccccc1)(NC(=O)C#Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate?
The InChIKey is FAVNODIQMNZGOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO3/c1-3-4-17-23(22(26)27-2,18-20-13-9-6-10-14-20)24-21(25)16-15-19-11-7-5-8-12-19/h3,5-14,17H,18H2,1-2H3,(H,24,25).
What are the key properties of methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate?
methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate has a molecular weight of 359.43 g/mol, XLogP of 3.04, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-benzyl-2-(3-phenylprop-2-ynoylamino)hexa-3,4-dienoate is sourced from PubChem (CID 102158076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).