(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

C26H25N3O4 — CID 59156683

IUPAC(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ncccc1-c1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)33-5)13-19(24(23)32-4)14-20(16-27)17-8-10-21(11-9-17)29(30)31/h6-15H,1-5H3/b20-14+
InChIKeyVPTXPUNMKIVMSX-XSFVSMFZSA-N
MW443.50 g/mol
LogP6.04
Rot. Bonds6

About (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 59156683) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID59156683
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ncccc1-c1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)33-5)13-19(24(23)32-4)14-20(16-27)17-8-10-21(11-9-17)29(30)31/h6-15H,1-5H3/b20-14+
InChIKeyVPTXPUNMKIVMSX-XSFVSMFZSA-N
XLogP6.04
TPSA98.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.50
LogP ≤ 56.04
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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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile (CID 59156683) is (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is COc1ncccc1-c1cc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is VPTXPUNMKIVMSX-XSFVSMFZSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26(2,3)23-15-18(22-7-6-12-28-25(22)33-5)13-19(24(23)32-4)14-20(16-27)17-8-10-21(11-9-17)29(30)31/h6-15H,1-5H3/b20-14+.
What are the key properties of (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 443.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-tert-butyl-2-methoxy-5-(2-methoxy-3-pyridinyl)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 59156683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).