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

C20H18N2O3 — CID 2031358

IUPAC(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)C[C@H](C)O3)c1
InChIInChI=1S/C20H18N2O3/c1-13-8-15-9-14(6-7-19(15)25-13)10-16(12-21)20(23)22-17-4-3-5-18(11-17)24-2/h3-7,9-11,13H,8H2,1-2H3,(H,22,23)/b16-10+/t13-/m0/s1
InChIKeyDSEXMRLNRVGMFB-RKPNYOAGSA-N
MW334.38 g/mol
LogP3.56
Rot. Bonds4

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

(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 2031358) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
PubChem CID2031358
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESCOc1cccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)C[C@H](C)O3)c1
InChIInChI=1S/C20H18N2O3/c1-13-8-15-9-14(6-7-19(15)25-13)10-16(12-21)20(23)22-17-4-3-5-18(11-17)24-2/h3-7,9-11,13H,8H2,1-2H3,(H,22,23)/b16-10+/t13-/m0/s1
InChIKeyDSEXMRLNRVGMFB-RKPNYOAGSA-N
XLogP3.56
TPSA71.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 19109254
2-cyano-3-(6-methoxynaphthalen-2-yl)-N-(3-methoxyphenyl)prop-2-enamide
CID 74272243
(E)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
(E)-2-cyano-N-(3-iodophenyl)-3-(3-methoxyphenyl)prop-2-enamide
CID 35559873
(Z)-2-cyano-N-(3-methoxyphenyl)-3-(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)prop-2-enamide
CID 132665472
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 6879600
(E)-2-cyano-3-[(2R)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(4-methoxyphenyl)prop-2-enamide
CID 7927639
(Z)-2-cyano-3-(2,6-dichlorophenyl)-N-(3-methoxyphenyl)prop-2-enamide
CID 99890209
(E)-2-cyano-N-(3-methoxyphenyl)-3-(2,4,5-trimethoxyphenyl)prop-2-enamide
CID 1277901
(E)-2-cyano-N-(3-methoxyphenyl)-3-(3-phenyl-2,1-benzoxazol-5-yl)prop-2-enamide
CID 18863326
(Z)-3-(5-bromofuran-2-yl)-2-cyano-N-(3-methoxyphenyl)prop-2-enamide
CID 19574846
(E)-2-cyano-N-(3-methoxyphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27394923

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 2031358) is (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is COc1cccc(NC(=O)/C(C#N)=C/c2ccc3c(c2)C[C@H](C)O3)c1.
What is the InChIKey of (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The InChIKey is DSEXMRLNRVGMFB-RKPNYOAGSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-13-8-15-9-14(6-7-19(15)25-13)10-16(12-21)20(23)22-17-4-3-5-18(11-17)24-2/h3-7,9-11,13H,8H2,1-2H3,(H,22,23)/b16-10+/t13-/m0/s1.
What are the key properties of (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 334.38 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 2031358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).