methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate

C27H25NO3 — CID 101108457

IUPACmethyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
SMILESC=C(/C=C/[C@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-21(23-14-8-4-9-15-23)18-19-27(26(30)31-2,20-22-12-6-3-7-13-22)28-25(29)24-16-10-5-11-17-24/h3-19H,1,20H2,2H3,(H,28,29)/b19-18+/t27-/m1/s1
InChIKeyHUACOVYSDHPYGD-SRUCCPAXSA-N
MW411.50 g/mol
LogP4.84
Rot. Bonds8

About methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate

methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate (PubChem CID 101108457) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate.

Molecular Properties

Compound Namemethyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
PubChem CID101108457
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Namemethyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate
SMILESC=C(/C=C/[C@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC)c1ccccc1
InChIInChI=1S/C27H25NO3/c1-21(23-14-8-4-9-15-23)18-19-27(26(30)31-2,20-22-12-6-3-7-13-22)28-25(29)24-16-10-5-11-17-24/h3-19H,1,20H2,2H3,(H,28,29)/b19-18+/t27-/m1/s1
InChIKeyHUACOVYSDHPYGD-SRUCCPAXSA-N
XLogP4.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
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methyl (2S)-2-benzamido-3-hydroxy-2-methylpropanoate
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CID 53440930
methyl (2R)-2-hydroxy-2-methyl-3-phenylpropanoate
CID 101122198
methyl 2-amino-2-benzyl-3-phenylpropanoate
CID 10825855
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl (2R)-2-benzamido-2-bromo-3,3-dimethylbutanoate
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CID 122226201

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate?
The IUPAC name of methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate (CID 101108457) is methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate.
What is the SMILES notation for methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate?
The canonical SMILES for methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate is C=C(/C=C/[C@](Cc1ccccc1)(NC(=O)c1ccccc1)C(=O)OC)c1ccccc1.
What is the InChIKey of methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate?
The InChIKey is HUACOVYSDHPYGD-SRUCCPAXSA-N. The full InChI is InChI=1S/C27H25NO3/c1-21(23-14-8-4-9-15-23)18-19-27(26(30)31-2,20-22-12-6-3-7-13-22)28-25(29)24-16-10-5-11-17-24/h3-19H,1,20H2,2H3,(H,28,29)/b19-18+/t27-/m1/s1.
What are the key properties of methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate?
methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate has a molecular weight of 411.50 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3E)-2-benzamido-2-benzyl-5-phenylhexa-3,5-dienoate is sourced from PubChem (CID 101108457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).