(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile

C21H22N2O7 — CID 69269658

IUPAC(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile
SMILESCOCCOCOc1cc(/C=C(\C#N)c2ccc(OC)c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O7/c1-26-8-9-29-14-30-20-11-15(4-6-18(20)23(24)25)10-17(13-22)16-5-7-19(27-2)21(12-16)28-3/h4-7,10-12H,8-9,14H2,1-3H3/b17-10+
InChIKeyGVLQAAYRIDHNHT-LICLKQGHSA-N
MW414.41 g/mol
LogP3.68
Rot. Bonds11

About (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile

(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile (PubChem CID 69269658) has the molecular formula C21H22N2O7 and a molecular weight of 414.41 g/mol. Its IUPAC name is (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile
PubChem CID69269658
Molecular FormulaC21H22N2O7
Molecular Weight414.41 g/mol
Exact Mass414.14
IUPAC Name(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile
SMILESCOCCOCOc1cc(/C=C(\C#N)c2ccc(OC)c(OC)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C21H22N2O7/c1-26-8-9-29-14-30-20-11-15(4-6-18(20)23(24)25)10-17(13-22)16-5-7-19(27-2)21(12-16)28-3/h4-7,10-12H,8-9,14H2,1-3H3/b17-10+
InChIKeyGVLQAAYRIDHNHT-LICLKQGHSA-N
XLogP3.68
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
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)-3-[4-methoxy-3-(2-methylpropoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 6213568
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
(Z)-2-(3,4-dimethoxyphenyl)-3-(4-morpholin-4-yl-3-nitrophenyl)prop-2-enenitrile
CID 6282774
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]phenyl] 3,5-dinitrobenzoate
CID 39113784
5-[2-[4-[2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenoxy]ethoxy]-2-methylidenepentanoic acid
CID 91526072
4-[(Z)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]benzonitrile
CID 10401953
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile?
The IUPAC name of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile (CID 69269658) is (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile?
The canonical SMILES for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile is COCCOCOc1cc(/C=C(\C#N)c2ccc(OC)c(OC)c2)ccc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile?
The InChIKey is GVLQAAYRIDHNHT-LICLKQGHSA-N. The full InChI is InChI=1S/C21H22N2O7/c1-26-8-9-29-14-30-20-11-15(4-6-18(20)23(24)25)10-17(13-22)16-5-7-19(27-2)21(12-16)28-3/h4-7,10-12H,8-9,14H2,1-3H3/b17-10+.
What are the key properties of (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile?
(Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile has a molecular weight of 414.41 g/mol, XLogP of 3.68, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(3,4-dimethoxyphenyl)-3-[3-(2-methoxyethoxymethoxy)-4-nitrophenyl]prop-2-enenitrile is sourced from PubChem (CID 69269658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).