(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile

C30H22N4O4 — CID 135480356

IUPAC(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccn2)cc(-c2cc(/C=C(\C#N)c3ccccn3)cc(OC)c2O)c1O
InChIInChI=1S/C30H22N4O4/c1-37-27-15-19(11-21(17-31)25-7-3-5-9-33-25)13-23(29(27)35)24-14-20(16-28(38-2)30(24)36)12-22(18-32)26-8-4-6-10-34-26/h3-16,35-36H,1-2H3/b21-11+,22-12+
InChIKeyFZCCTLQIIBCHHC-XHQRYOPUSA-N
MW502.53 g/mol
LogP5.70
Rot. Bonds7

About (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 135480356) has the molecular formula C30H22N4O4 and a molecular weight of 502.53 g/mol. Its IUPAC name is (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID135480356
Molecular FormulaC30H22N4O4
Molecular Weight502.53 g/mol
Exact Mass502.16
IUPAC Name(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCOc1cc(/C=C(\C#N)c2ccccn2)cc(-c2cc(/C=C(\C#N)c3ccccn3)cc(OC)c2O)c1O
InChIInChI=1S/C30H22N4O4/c1-37-27-15-19(11-21(17-31)25-7-3-5-9-33-25)13-23(29(27)35)24-14-20(16-28(38-2)30(24)36)12-22(18-32)26-8-4-6-10-34-26/h3-16,35-36H,1-2H3/b21-11+,22-12+
InChIKeyFZCCTLQIIBCHHC-XHQRYOPUSA-N
XLogP5.70
TPSA132.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 135480356) is (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile is COc1cc(/C=C(\C#N)c2ccccn2)cc(-c2cc(/C=C(\C#N)c3ccccn3)cc(OC)c2O)c1O.
What is the InChIKey of (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is FZCCTLQIIBCHHC-XHQRYOPUSA-N. The full InChI is InChI=1S/C30H22N4O4/c1-37-27-15-19(11-21(17-31)25-7-3-5-9-33-25)13-23(29(27)35)24-14-20(16-28(38-2)30(24)36)12-22(18-32)26-8-4-6-10-34-26/h3-16,35-36H,1-2H3/b21-11+,22-12+.
What are the key properties of (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 502.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-[5-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-2-hydroxy-3-methoxyphenyl]-4-hydroxy-5-methoxyphenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 135480356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).