[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate

C25H20FNO5 — CID 39114487

IUPAC[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H20FNO5/c1-29-21-11-7-18(14-24(21)31-3)19(15-27)12-16-4-10-22(23(13-16)30-2)32-25(28)17-5-8-20(26)9-6-17/h4-14H,1-3H3/b19-12-
InChIKeyXVAUCDRPMCEXSD-UNOMPAQXSA-N
MW433.44 g/mol
LogP5.13
Rot. Bonds7

About [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate

[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate (PubChem CID 39114487) has the molecular formula C25H20FNO5 and a molecular weight of 433.44 g/mol. Its IUPAC name is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
PubChem CID39114487
Molecular FormulaC25H20FNO5
Molecular Weight433.44 g/mol
Exact Mass433.13
IUPAC Name[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate
SMILESCOc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC
InChIInChI=1S/C25H20FNO5/c1-29-21-11-7-18(14-24(21)31-3)19(15-27)12-16-4-10-22(23(13-16)30-2)32-25(28)17-5-8-20(26)9-6-17/h4-14H,1-3H3/b19-12-
InChIKeyXVAUCDRPMCEXSD-UNOMPAQXSA-N
XLogP5.13
TPSA77.78 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.44
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methylbenzoate
CID 39114483
[4-[(Z)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] benzoate
CID 19170622
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] pyridine-3-carboxylate
CID 39114515
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
4-[[4-[(Z)-2-cyano-2-(4-fluorophenyl)ethenyl]-2-methoxyphenoxy]methyl]benzoic acid
CID 1282000
[4-[2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,4,5-trimethoxybenzoate
CID 3334929
(4-formyl-2-methoxyphenyl) 4-fluorobenzoate
CID 766120
[4-[2-cyano-3-(2-methoxyethoxy)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 3271004
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
[4-[(E)-2-cyano-2-(4-methoxyphenyl)ethenyl]-2-methoxyphenyl] 3-methoxybenzoate
CID 39114663
[4-[(E)-2-cyano-2-(2-methoxyphenyl)ethenyl]-2-methoxyphenyl] 2-fluorobenzoate
CID 39114380

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate?
The IUPAC name of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate (CID 39114487) is [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate.
What is the SMILES notation for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate?
The canonical SMILES for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate is COc1ccc(/C(C#N)=C\c2ccc(OC(=O)c3ccc(F)cc3)c(OC)c2)cc1OC.
What is the InChIKey of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate?
The InChIKey is XVAUCDRPMCEXSD-UNOMPAQXSA-N. The full InChI is InChI=1S/C25H20FNO5/c1-29-21-11-7-18(14-24(21)31-3)19(15-27)12-16-4-10-22(23(13-16)30-2)32-25(28)17-5-8-20(26)9-6-17/h4-14H,1-3H3/b19-12-.
What are the key properties of [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate?
[4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate has a molecular weight of 433.44 g/mol, XLogP of 5.13, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-2-(3,4-dimethoxyphenyl)ethenyl]-2-methoxyphenyl] 4-fluorobenzoate is sourced from PubChem (CID 39114487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).