(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide

C27H27NO2 — CID 164898975

IUPAC(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide
SMILESC[C@H](/C=C/c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H27NO2/c1-20(12-13-21-8-4-2-5-9-21)26(24-14-15-25-23(18-24)16-17-30-25)27(29)28-19-22-10-6-3-7-11-22/h2-15,18,20,26H,16-17,19H2,1H3,(H,28,29)/b13-12+/t20-,26+/m1/s1
InChIKeySFIKFUMATWPBTL-UDJACXQRSA-N
MW397.52 g/mol
LogP5.37
Rot. Bonds7

About (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide

(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide (PubChem CID 164898975) has the molecular formula C27H27NO2 and a molecular weight of 397.52 g/mol. Its IUPAC name is (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide.

Molecular Properties

Compound Name(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide
PubChem CID164898975
Molecular FormulaC27H27NO2
Molecular Weight397.52 g/mol
Exact Mass397.20
IUPAC Name(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide
SMILESC[C@H](/C=C/c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc2c(c1)CCO2
InChIInChI=1S/C27H27NO2/c1-20(12-13-21-8-4-2-5-9-21)26(24-14-15-25-23(18-24)16-17-30-25)27(29)28-19-22-10-6-3-7-11-22/h2-15,18,20,26H,16-17,19H2,1H3,(H,28,29)/b13-12+/t20-,26+/m1/s1
InChIKeySFIKFUMATWPBTL-UDJACXQRSA-N
XLogP5.37
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(E,2S,3S)-N-benzyl-3-methyl-2,5-diphenylpent-4-enamide
CID 164898987
methyl 4-[(E,3S,4S)-5-(benzylamino)-3-methyl-4-(4-methylphenyl)-5-oxopent-1-enyl]benzoate
CID 164898993
(E,2S,3S)-N-benzyl-3-methyl-2-(4-methylphenyl)-5-[4-(trifluoromethyl)phenyl]pent-4-enamide
CID 164899001
N-benzyl-1-(2,3-dihydro-1-benzofuran-5-yl)propan-1-amine
CID 43757036
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-phenoxypropanamide
CID 121132014
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-N-[(4-methylphenyl)methyl]oxamide
CID 90580935
1-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-3-phenylpropan-1-amine
CID 43482553
N-benzyl-2-[2-(2,3-dihydro-1-benzofuran-5-yl)benzimidazol-1-yl]propanamide
CID 53382987
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-2-(4-phenylphenyl)acetamide
CID 90580796
3-(2,3-dihydro-1-benzofuran-5-yl)-3-(dimethylamino)-2-methylpropanoic acid
CID 116908097
N-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxyethyl]-3-methylbutanamide
CID 90580682

Frequently Asked Questions

What is the IUPAC name of (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide?
The IUPAC name of (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide (CID 164898975) is (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide.
What is the SMILES notation for (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide?
The canonical SMILES for (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide is C[C@H](/C=C/c1ccccc1)[C@H](C(=O)NCc1ccccc1)c1ccc2c(c1)CCO2.
What is the InChIKey of (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide?
The InChIKey is SFIKFUMATWPBTL-UDJACXQRSA-N. The full InChI is InChI=1S/C27H27NO2/c1-20(12-13-21-8-4-2-5-9-21)26(24-14-15-25-23(18-24)16-17-30-25)27(29)28-19-22-10-6-3-7-11-22/h2-15,18,20,26H,16-17,19H2,1H3,(H,28,29)/b13-12+/t20-,26+/m1/s1.
What are the key properties of (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide?
(E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide has a molecular weight of 397.52 g/mol, XLogP of 5.37, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2S,3R)-N-benzyl-2-(2,3-dihydro-1-benzofuran-5-yl)-3-methyl-5-phenylpent-4-enamide is sourced from PubChem (CID 164898975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).