(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide

C22H22N2O4 — CID 7927639

IUPAC(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1)O[C@H](C)C2
InChIInChI=1S/C22H22N2O4/c1-4-27-20-11-15-9-14(2)28-21(15)12-16(20)10-17(13-23)22(25)24-18-5-7-19(26-3)8-6-18/h5-8,10-12,14H,4,9H2,1-3H3,(H,24,25)/b17-10+/t14-/m1/s1
InChIKeyQFIHUSHXDCRGJH-NGWPFTMJSA-N
MW378.43 g/mol
LogP3.96
Rot. Bonds6

About (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide

(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide (PubChem CID 7927639) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
PubChem CID7927639
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
SMILESCCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1)O[C@H](C)C2
InChIInChI=1S/C22H22N2O4/c1-4-27-20-11-15-9-14(2)28-21(15)12-16(20)10-17(13-23)22(25)24-18-5-7-19(26-3)8-6-18/h5-8,10-12,14H,4,9H2,1-3H3,(H,24,25)/b17-10+/t14-/m1/s1
InChIKeyQFIHUSHXDCRGJH-NGWPFTMJSA-N
XLogP3.96
TPSA80.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 4806082
(E)-2-cyano-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)-N-(2-ethoxyphenyl)prop-2-enamide
CID 6213529
ethyl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7480420
propan-2-yl (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enoate
CID 7509344
(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 7911781
(E)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 126089879
(E)-2-cyano-3-(6-ethoxy-1,3-benzodioxol-5-yl)-N-phenylprop-2-enamide
CID 126108559
(2R)-2-[[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]amino]-N-(4-methoxyphenyl)propanamide
CID 25376384
(E)-N-(3,5-dimethoxyphenyl)-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]prop-2-enamide
CID 9096781
(E)-3-(5-bromo-2-propoxyphenyl)-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 7927635
(E)-N-(3,4-dimethoxyphenyl)-3-(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)prop-2-enamide
CID 42999490
(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 2031358

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide (CID 7927639) is (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide is CCOc1cc2c(cc1/C=C(\C#N)C(=O)Nc1ccc(OC)cc1)O[C@H](C)C2.
What is the InChIKey of (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
The InChIKey is QFIHUSHXDCRGJH-NGWPFTMJSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-27-20-11-15-9-14(2)28-21(15)12-16(20)10-17(13-23)22(25)24-18-5-7-19(26-3)8-6-18/h5-8,10-12,14H,4,9H2,1-3H3,(H,24,25)/b17-10+/t14-/m1/s1.
What are the key properties of (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide?
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide has a molecular weight of 378.43 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 7927639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).