(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

C18H16N2O5 — CID 8855410

IUPAC(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-9-6-13(17(24-2)18(16)25-3)10-14(11-19)12-4-7-15(8-5-12)20(21)22/h4-10H,1-3H3/b14-10+
InChIKeyPEQFOQXRMGHNAO-GXDHUFHOSA-N
MW340.34 g/mol
LogP3.68
Rot. Bonds6

About (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile

(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (PubChem CID 8855410) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
PubChem CID8855410
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC
InChIInChI=1S/C18H16N2O5/c1-23-16-9-6-13(17(24-2)18(16)25-3)10-14(11-19)12-4-7-15(8-5-12)20(21)22/h4-10H,1-3H3/b14-10+
InChIKeyPEQFOQXRMGHNAO-GXDHUFHOSA-N
XLogP3.68
TPSA94.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

(E)-2-(3-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 124548559
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
(E)-2,3-bis(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 59044578
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
(E)-2-thiophen-3-yl-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 70281149
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
(E)-2-(4-chlorophenyl)-3-(2,4-dimethoxy-3-methylphenyl)prop-2-enenitrile
CID 961888
(E)-3-(4-hydroxy-3-iodo-5-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126219577

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile (CID 8855410) is (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c1OC.
What is the InChIKey of (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
The InChIKey is PEQFOQXRMGHNAO-GXDHUFHOSA-N. The full InChI is InChI=1S/C18H16N2O5/c1-23-16-9-6-13(17(24-2)18(16)25-3)10-14(11-19)12-4-7-15(8-5-12)20(21)22/h4-10H,1-3H3/b14-10+.
What are the key properties of (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile?
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile has a molecular weight of 340.34 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 8855410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).