3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C23H23N3O6 — CID 4796403

IUPAC3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H23N3O6/c1-2-31-22-14-17(13-19(15-24)18-4-6-20(7-5-18)26(28)29)3-8-21(22)32-16-23(27)25-9-11-30-12-10-25/h3-8,13-14H,2,9-12,16H2,1H3
InChIKeyVMABBTPXTZRFSS-UHFFFAOYSA-N
MW437.45 g/mol
LogP3.30
Rot. Bonds8

About 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 4796403) has the molecular formula C23H23N3O6 and a molecular weight of 437.45 g/mol. Its IUPAC name is 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID4796403
Molecular FormulaC23H23N3O6
Molecular Weight437.45 g/mol
Exact Mass437.16
IUPAC Name3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1
InChIInChI=1S/C23H23N3O6/c1-2-31-22-14-17(13-19(15-24)18-4-6-20(7-5-18)26(28)29)3-8-21(22)32-16-23(27)25-9-11-30-12-10-25/h3-8,13-14H,2,9-12,16H2,1H3
InChIKeyVMABBTPXTZRFSS-UHFFFAOYSA-N
XLogP3.30
TPSA114.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.45
LogP ≤ 53.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 4177062
(E)-3-(3,4-diethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 966542
2-[[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]propanedinitrile
CID 1075423
(Z)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 7276228
3-(3-ethoxy-4-hexoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3555034
2-[2-ethoxy-4-[(E)-2-nitroethenyl]phenoxy]-1-morpholin-4-ylethanone
CID 954014
(E)-3-[3-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 21374705
(E)-3-[3-ethoxy-4-[(4-iodophenyl)methoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126217083
3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoic acid
CID 5169130
cyanomethyl 3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)benzoate
CID 7969980
2-[2-ethoxy-4-[(E)-hydroxyiminomethyl]phenoxy]-1-morpholin-4-ylethanone
CID 91689789
(Z)-N-(4-chlorophenyl)-2-cyano-3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]prop-2-enamide
CID 126025111

Frequently Asked Questions

What is the IUPAC name of 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 4796403) is 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is CCOc1cc(C=C(C#N)c2ccc([N+](=O)[O-])cc2)ccc1OCC(=O)N1CCOCC1.
What is the InChIKey of 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is VMABBTPXTZRFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O6/c1-2-31-22-14-17(13-19(15-24)18-4-6-20(7-5-18)26(28)29)3-8-21(22)32-16-23(27)25-9-11-30-12-10-25/h3-8,13-14H,2,9-12,16H2,1H3.
What are the key properties of 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 437.45 g/mol, XLogP of 3.30, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 4796403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).