(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile

C27H25NO4 — CID 127040154

IUPAC(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccccc2OC)cc1
InChIInChI=1S/C27H25NO4/c1-29-22-13-10-19(11-14-22)9-12-20-15-23(30-2)17-27(32-4)25(20)16-21(18-28)24-7-5-6-8-26(24)31-3/h5-17H,1-4H3/b12-9+,21-16+
InChIKeyUBEZMATYGHGVIN-OPYITDSMSA-N
MW427.50 g/mol
LogP5.96
Rot. Bonds8

About (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile

(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile (PubChem CID 127040154) has the molecular formula C27H25NO4 and a molecular weight of 427.50 g/mol. Its IUPAC name is (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
PubChem CID127040154
Molecular FormulaC27H25NO4
Molecular Weight427.50 g/mol
Exact Mass427.18
IUPAC Name(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccccc2OC)cc1
InChIInChI=1S/C27H25NO4/c1-29-22-13-10-19(11-14-22)9-12-20-15-23(30-2)17-27(32-4)25(20)16-21(18-28)24-7-5-6-8-26(24)31-3/h5-17H,1-4H3/b12-9+,21-16+
InChIKeyUBEZMATYGHGVIN-OPYITDSMSA-N
XLogP5.96
TPSA60.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile (CID 127040154) is (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile is COc1ccc(/C=C/c2cc(OC)cc(OC)c2/C=C(\C#N)c2ccccc2OC)cc1.
What is the InChIKey of (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile?
The InChIKey is UBEZMATYGHGVIN-OPYITDSMSA-N. The full InChI is InChI=1S/C27H25NO4/c1-29-22-13-10-19(11-14-22)9-12-20-15-23(30-2)17-27(32-4)25(20)16-21(18-28)24-7-5-6-8-26(24)31-3/h5-17H,1-4H3/b12-9+,21-16+.
What are the key properties of (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile?
(Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile has a molecular weight of 427.50 g/mol, XLogP of 5.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-2-(2-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 127040154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).