[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate

C26H27NO2 — CID 53392360

IUPAC[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate
SMILESC[C@@H](/C=C/CCc1ccccc1)[C@H](NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-21(13-11-12-16-22-14-5-2-6-15-22)25(23-17-7-3-8-18-23)27-29-26(28)24-19-9-4-10-20-24/h2-11,13-15,17-21,25,27H,12,16H2,1H3/b13-11+/t21-,25-/m0/s1
InChIKeyOYMHNLYAVBIFHN-SBNLUSQCSA-N
MW385.51 g/mol
LogP5.91
Rot. Bonds9

About [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate

[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate (PubChem CID 53392360) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate.

Molecular Properties

Compound Name[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate
PubChem CID53392360
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Name[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate
SMILESC[C@@H](/C=C/CCc1ccccc1)[C@H](NOC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-21(13-11-12-16-22-14-5-2-6-15-22)25(23-17-7-3-8-18-23)27-29-26(28)24-19-9-4-10-20-24/h2-11,13-15,17-21,25,27H,12,16H2,1H3/b13-11+/t21-,25-/m0/s1
InChIKeyOYMHNLYAVBIFHN-SBNLUSQCSA-N
XLogP5.91
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 ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(Z,1R,2R)-N-benzyl-2-methyl-1,6-diphenylhex-3-en-1-amine
CID 101465131
3-[(E)-6-phenylhex-3-en-2-yl]pentane-2,4-dione
CID 122393603
[(Z)-5-methylhex-3-enyl]benzene
CID 13403768
methyl (E,2S)-2-benzyl-6-phenylhex-3-enoate
CID 102176884
(Z)-2-methyl-7-phenylhept-4-en-3-one
CID 101116591
(2R)-2-hydroxy-6-phenylhex-3-enoic acid
CID 67831587
(E)-2-benzyl-6-phenylhex-3-en-1-ol
CID 11529105
[(Z)-5,5-dimethoxypent-3-enyl]benzene
CID 102219154
(3-phenylpropylamino) benzoate
CID 87745139
N-benzyl-1-phenylmethanamine;(E)-6-(4-methoxyphenyl)-2-methylhex-3-enoic acid;oxaldehydic acid
CID 90911205
[[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]amino] benzoate
CID 138631491
dimethyl (Z)-2,3-bis[(E)-4-phenylbut-1-enyl]but-2-enedioate
CID 11211860

Frequently Asked Questions

What is the IUPAC name of [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate?
The IUPAC name of [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate (CID 53392360) is [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate.
What is the SMILES notation for [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate?
The canonical SMILES for [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate is C[C@@H](/C=C/CCc1ccccc1)[C@H](NOC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate?
The InChIKey is OYMHNLYAVBIFHN-SBNLUSQCSA-N. The full InChI is InChI=1S/C26H27NO2/c1-21(13-11-12-16-22-14-5-2-6-15-22)25(23-17-7-3-8-18-23)27-29-26(28)24-19-9-4-10-20-24/h2-11,13-15,17-21,25,27H,12,16H2,1H3/b13-11+/t21-,25-/m0/s1.
What are the key properties of [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate?
[[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate has a molecular weight of 385.51 g/mol, XLogP of 5.91, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E,1S,2S)-2-methyl-1,6-diphenylhex-3-enyl]amino] benzoate is sourced from PubChem (CID 53392360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).