(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide

C22H25NO5 — CID 9096781

IUPAC(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cc(OC)cc(OC)c1)O[C@H](C)C2
InChIInChI=1S/C22H25NO5/c1-5-27-20-10-16-8-14(2)28-21(16)9-15(20)6-7-22(24)23-17-11-18(25-3)13-19(12-17)26-4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24)/b7-6+/t14-/m1/s1
InChIKeyNRDBLKYSFMKAJW-PSKZRQQASA-N
MW383.44 g/mol
LogP4.08
Rot. Bonds7

About (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide

(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide (PubChem CID 9096781) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
PubChem CID9096781
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C/C(=O)Nc1cc(OC)cc(OC)c1)O[C@H](C)C2
InChIInChI=1S/C22H25NO5/c1-5-27-20-10-16-8-14(2)28-21(16)9-15(20)6-7-22(24)23-17-11-18(25-3)13-19(12-17)26-4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24)/b7-6+/t14-/m1/s1
InChIKeyNRDBLKYSFMKAJW-PSKZRQQASA-N
XLogP4.08
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-N-(4-acetylphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999458
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-ethylprop-2-enamide
CID 75266200
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999528
3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N,N-diethylprop-2-enamide
CID 78777224
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(3-nitrophenyl)prop-2-enamide
CID 9410925
(E)-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methyl-3-sulfamoylphenyl)prop-2-enamide
CID 9141248
(E)-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9478071
(E)-N-(2-bromophenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999789
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 43000158
methyl 3-[[(E)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoyl]amino]-4-methylbenzoate
CID 55339328
5-[3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enoylamino]-2-methyl-N-propan-2-ylbenzamide
CID 72689351

Frequently Asked Questions

What is the IUPAC name of (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?
The IUPAC name of (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide (CID 9096781) is (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?
The canonical SMILES for (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide is CCOc1cc2c(cc1/C=C/C(=O)Nc1cc(OC)cc(OC)c1)O[C@H](C)C2.
What is the InChIKey of (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?
The InChIKey is NRDBLKYSFMKAJW-PSKZRQQASA-N. The full InChI is InChI=1S/C22H25NO5/c1-5-27-20-10-16-8-14(2)28-21(16)9-15(20)6-7-22(24)23-17-11-18(25-3)13-19(12-17)26-4/h6-7,9-14H,5,8H2,1-4H3,(H,23,24)/b7-6+/t14-/m1/s1.
What are the key properties of (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide?
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide has a molecular weight of 383.44 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide is sourced from PubChem (CID 9096781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).