(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

C16H21NO3 — CID 115870213

IUPAC(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-16(2,8-9-18)17-15(19)6-4-12-3-5-14-13(11-12)7-10-20-14/h3-6,11,18H,7-10H2,1-2H3,(H,17,19)/b6-4+
InChIKeyCGEJHFSMHBNJBS-GQCTYLIASA-N
MW275.35 g/mol
LogP1.91
Rot. Bonds5

About (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (PubChem CID 115870213) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
PubChem CID115870213
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide
SMILESCC(C)(CCO)NC(=O)/C=C/c1ccc2c(c1)CCO2
InChIInChI=1S/C16H21NO3/c1-16(2,8-9-18)17-15(19)6-4-12-3-5-14-13(11-12)7-10-20-14/h3-6,11,18H,7-10H2,1-2H3,(H,17,19)/b6-4+
InChIKeyCGEJHFSMHBNJBS-GQCTYLIASA-N
XLogP1.91
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(1-hydroxy-2-methylpropan-2-yl)prop-2-enamide
CID 43500712
3-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-3-methylbutanoic acid
CID 77058343
(E)-N-(2,2-difluoro-3-hydroxypropyl)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 104857759
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-hydroxy-2-methylpentyl)prop-2-enamide
CID 103713325
tert-butyl N-[2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-2-ethylbutyl]carbamate
CID 72690093
2-[3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoylamino]-4-hydroxybutanoic acid
CID 61242573
(2R)-2-[[(E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoyl]amino]-4-hydroxybutanoic acid
CID 107822740
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-phenylprop-2-enamide
CID 17460201
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-[(3-methylphenyl)methyl]prop-2-enamide
CID 34166778
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(3,4-dimethylphenyl)prop-2-enamide
CID 17491868
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-pyridin-4-ylprop-2-enamide
CID 39471751

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide (CID 115870213) is (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is CC(C)(CCO)NC(=O)/C=C/c1ccc2c(c1)CCO2.
What is the InChIKey of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
The InChIKey is CGEJHFSMHBNJBS-GQCTYLIASA-N. The full InChI is InChI=1S/C16H21NO3/c1-16(2,8-9-18)17-15(19)6-4-12-3-5-14-13(11-12)7-10-20-14/h3-6,11,18H,7-10H2,1-2H3,(H,17,19)/b6-4+.
What are the key properties of (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide?
(E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide has a molecular weight of 275.35 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,3-dihydro-1-benzofuran-5-yl)-N-(4-hydroxy-2-methylbutan-2-yl)prop-2-enamide is sourced from PubChem (CID 115870213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).