formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate

C27H27NO3 — CID 145067040

IUPACformamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(C/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1.NC=O
InChIInChI=1S/C26H24O2.CH3NO/c1-21-15-18-24(19-16-21)25(14-8-13-22-9-4-2-5-10-22)28-26(27)20-17-23-11-6-3-7-12-23;2-1-3/h2-13,15-20,25H,14H2,1H3;1H,(H2,2,3)/b13-8+,20-17+;
InChIKeyOXNJAWMPYDTUNM-NAGVFMBTSA-N
MW413.52 g/mol
LogP5.50
Rot. Bonds7

About formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate

formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate (PubChem CID 145067040) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate.

Molecular Properties

Compound Nameformamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
PubChem CID145067040
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Nameformamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
SMILESCc1ccc(C(C/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1.NC=O
InChIInChI=1S/C26H24O2.CH3NO/c1-21-15-18-24(19-16-21)25(14-8-13-22-9-4-2-5-10-22)28-26(27)20-17-23-11-6-3-7-12-23;2-1-3/h2-13,15-20,25H,14H2,1H3;1H,(H2,2,3)/b13-8+,20-17+;
InChIKeyOXNJAWMPYDTUNM-NAGVFMBTSA-N
XLogP5.50
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate
CID 145067041
[(2S)-2-phenyl-2-[(E)-3-phenylprop-2-enoyl]oxyethyl] (E)-3-phenylprop-2-enoate
CID 138534410
benzhydryl (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187389
[(2S)-2-(4-methoxyphenyl)-2-(3-phenylprop-2-enoyloxy)ethyl] (E)-3-phenylprop-2-enoate
CID 130362732
diaminomethyl 3-phenylprop-2-enoate
CID 59346009
3-phenylpropyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 6234129
[(1R)-2-(methylcarbamoylamino)-2-oxo-1-phenylethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187582
1-chloropropyl (E)-3-phenylprop-2-enoate
CID 19931493
[2-[[(1S)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852887
[(2R)-1-oxo-1-[[(2R)-4-phenylbutan-2-yl]amino]propan-2-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 7187477
dimethyl (2R,3R)-2,3-bis[[(E)-3-phenylprop-2-enoyl]oxy]butanedioate
CID 10343064
1,2-diaminoethyl 3-phenylprop-2-enoate
CID 151604287

Frequently Asked Questions

What is the IUPAC name of formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate?
The IUPAC name of formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate (CID 145067040) is formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate.
What is the SMILES notation for formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate?
The canonical SMILES for formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate is Cc1ccc(C(C/C=C/c2ccccc2)OC(=O)/C=C/c2ccccc2)cc1.NC=O.
What is the InChIKey of formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate?
The InChIKey is OXNJAWMPYDTUNM-NAGVFMBTSA-N. The full InChI is InChI=1S/C26H24O2.CH3NO/c1-21-15-18-24(19-16-21)25(14-8-13-22-9-4-2-5-10-22)28-26(27)20-17-23-11-6-3-7-12-23;2-1-3/h2-13,15-20,25H,14H2,1H3;1H,(H2,2,3)/b13-8+,20-17+;.
What are the key properties of formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate?
formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate has a molecular weight of 413.52 g/mol, XLogP of 5.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for formamide;[(E)-1-(4-methylphenyl)-4-phenylbut-3-enyl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 145067040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).