(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile

C21H21N3O5 — CID 6282774

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-27-20-6-4-16(13-21(20)28-2)17(14-22)11-15-3-5-18(19(12-15)24(25)26)23-7-9-29-10-8-23/h3-6,11-13H,7-10H2,1-2H3/b17-11+
InChIKeyAXZKKXKKSOWBKG-GZTJUZNOSA-N
MW395.42 g/mol
LogP3.51
Rot. Bonds6

About (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile

(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile (PubChem CID 6282774) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
PubChem CID6282774
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C(C#N)=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C21H21N3O5/c1-27-20-6-4-16(13-21(20)28-2)17(14-22)11-15-3-5-18(19(12-15)24(25)26)23-7-9-29-10-8-23/h3-6,11-13H,7-10H2,1-2H3/b17-11+
InChIKeyAXZKKXKKSOWBKG-GZTJUZNOSA-N
XLogP3.51
TPSA97.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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

3,4-dimethoxy-N-(4-morpholin-4-yl-3-nitrophenyl)benzamide
CID 17127084
(E)-3-(4-morpholin-4-yl-3-nitrophenyl)-2-thiophen-2-ylprop-2-enenitrile
CID 6288833
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile
CID 69269658
methyl 3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enoate
CID 2794875
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 2930417
2-cyano-3-[4-(4-methylpiperazin-1-yl)-3-nitrophenyl]prop-2-enamide
CID 2869551
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
3-[3-ethoxy-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4796403
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile (CID 6282774) is (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile is COc1ccc(/C(C#N)=C/c2ccc(N3CCOCC3)c([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is AXZKKXKKSOWBKG-GZTJUZNOSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-27-20-6-4-16(13-21(20)28-2)17(14-22)11-15-3-5-18(19(12-15)24(25)26)23-7-9-29-10-8-23/h3-6,11-13H,7-10H2,1-2H3/b17-11+.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile?
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 395.42 g/mol, XLogP of 3.51, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 6282774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).