methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate

C25H19NO2 — CID 163576965

IUPACmethyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(/C=C\c3ccccc3C#N)cc2)cc1
InChIInChI=1S/C25H19NO2/c1-28-25(27)17-11-20-9-15-23(16-10-20)22-13-7-19(8-14-22)6-12-21-4-2-3-5-24(21)18-26/h2-17H,1H3/b12-6-,17-11+
InChIKeyGEIIKOSOQOLRJB-DEIBPWDZSA-N
MW365.43 g/mol
LogP5.58
Rot. Bonds5

About methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate

methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate (PubChem CID 163576965) has the molecular formula C25H19NO2 and a molecular weight of 365.43 g/mol. Its IUPAC name is methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate
PubChem CID163576965
Molecular FormulaC25H19NO2
Molecular Weight365.43 g/mol
Exact Mass365.14
IUPAC Namemethyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate
SMILESCOC(=O)/C=C/c1ccc(-c2ccc(/C=C\c3ccccc3C#N)cc2)cc1
InChIInChI=1S/C25H19NO2/c1-28-25(27)17-11-20-9-15-23(16-10-20)22-13-7-19(8-14-22)6-12-21-4-2-3-5-24(21)18-26/h2-17H,1H3/b12-6-,17-11+
InChIKeyGEIIKOSOQOLRJB-DEIBPWDZSA-N
XLogP5.58
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.43
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate?
The IUPAC name of methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate (CID 163576965) is methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate.
What is the SMILES notation for methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate?
The canonical SMILES for methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate is COC(=O)/C=C/c1ccc(-c2ccc(/C=C\c3ccccc3C#N)cc2)cc1.
What is the InChIKey of methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate?
The InChIKey is GEIIKOSOQOLRJB-DEIBPWDZSA-N. The full InChI is InChI=1S/C25H19NO2/c1-28-25(27)17-11-20-9-15-23(16-10-20)22-13-7-19(8-14-22)6-12-21-4-2-3-5-24(21)18-26/h2-17H,1H3/b12-6-,17-11+.
What are the key properties of methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate?
methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate has a molecular weight of 365.43 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-3-[4-[4-[(Z)-2-(2-cyanophenyl)ethenyl]phenyl]phenyl]prop-2-enoate is sourced from PubChem (CID 163576965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).