(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile

C17H20N2O4 — CID 97377798

IUPAC(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile
SMILESCCOc1cc(/C=C\C(=O)N2CCOC[C@@H]2C#N)ccc1OC
InChIInChI=1S/C17H20N2O4/c1-3-23-16-10-13(4-6-15(16)21-2)5-7-17(20)19-8-9-22-12-14(19)11-18/h4-7,10,14H,3,8-9,12H2,1-2H3/b7-5-/t14-/m0/s1
InChIKeyJRPCKVJTYTYXLB-VSKVDJIOSA-N
MW316.36 g/mol
LogP1.86
Rot. Bonds5

About (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile

(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile (PubChem CID 97377798) has the molecular formula C17H20N2O4 and a molecular weight of 316.36 g/mol. Its IUPAC name is (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile.

Molecular Properties

Compound Name(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile
PubChem CID97377798
Molecular FormulaC17H20N2O4
Molecular Weight316.36 g/mol
Exact Mass316.14
IUPAC Name(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile
SMILESCCOc1cc(/C=C\C(=O)N2CCOC[C@@H]2C#N)ccc1OC
InChIInChI=1S/C17H20N2O4/c1-3-23-16-10-13(4-6-15(16)21-2)5-7-17(20)19-8-9-22-12-14(19)11-18/h4-7,10,14H,3,8-9,12H2,1-2H3/b7-5-/t14-/m0/s1
InChIKeyJRPCKVJTYTYXLB-VSKVDJIOSA-N
XLogP1.86
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-ethoxy-4-methoxyphenyl)-1-[4-(morpholin-4-ylmethyl)piperidin-1-yl]prop-2-en-1-one
CID 55735810
4-[3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126795330
1-[(E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoyl]piperidine-4-carboxamide
CID 30880354
(Z)-N,N-bis(2-cyanoethyl)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 97435242
3-(3-ethoxy-4-methoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 102603194
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
4-[3-(2-ethoxyphenyl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 126784174
3-(3,4-dimethoxyphenyl)-1-[4-[3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 4690668
(E)-3-(4-ethoxy-3-methoxyphenyl)-1-[4-(pyridin-4-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 51187113
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
3-(3,4-diethoxyphenyl)prop-2-enamide
CID 75266278

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile?
The IUPAC name of (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile (CID 97377798) is (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile.
What is the SMILES notation for (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile?
The canonical SMILES for (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile is CCOc1cc(/C=C\C(=O)N2CCOC[C@@H]2C#N)ccc1OC.
What is the InChIKey of (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile?
The InChIKey is JRPCKVJTYTYXLB-VSKVDJIOSA-N. The full InChI is InChI=1S/C17H20N2O4/c1-3-23-16-10-13(4-6-15(16)21-2)5-7-17(20)19-8-9-22-12-14(19)11-18/h4-7,10,14H,3,8-9,12H2,1-2H3/b7-5-/t14-/m0/s1.
What are the key properties of (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile?
(3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile has a molecular weight of 316.36 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(Z)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]morpholine-3-carbonitrile is sourced from PubChem (CID 97377798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).