[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate

C21H12Cl2N2O2 — CID 2826008

IUPAC[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1ccccn1
InChIInChI=1S/C21H12Cl2N2O2/c22-17-10-15(11-18(23)12-17)21(26)27-19-6-4-14(5-7-19)9-16(13-24)20-3-1-2-8-25-20/h1-12H
InChIKeyGQRJNTNFVREIEU-UHFFFAOYSA-N
MW395.25 g/mol
LogP5.67
Rot. Bonds4

About [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate

[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate (PubChem CID 2826008) has the molecular formula C21H12Cl2N2O2 and a molecular weight of 395.25 g/mol. Its IUPAC name is [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate.

Molecular Properties

Compound Name[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
PubChem CID2826008
Molecular FormulaC21H12Cl2N2O2
Molecular Weight395.25 g/mol
Exact Mass394.03
IUPAC Name[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate
SMILESN#CC(=Cc1ccc(OC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1ccccn1
InChIInChI=1S/C21H12Cl2N2O2/c22-17-10-15(11-18(23)12-17)21(26)27-19-6-4-14(5-7-19)9-16(13-24)20-3-1-2-8-25-20/h1-12H
InChIKeyGQRJNTNFVREIEU-UHFFFAOYSA-N
XLogP5.67
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.25
LogP ≤ 55.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 74766491
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] pyridine-3-carboxylate
CID 39113977
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]phenoxy]-N-ethylacetamide
CID 60620136
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]phenyl] 3,4-dimethylbenzoate
CID 39113841
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,5-bis(trifluoromethyl)benzoate
CID 39112779
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 3-nitrobenzoate
CID 39114030
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
[4-[(E)-2-(3-chlorophenyl)-2-cyanoethenyl]phenyl] 2,2,2-trichloroacetate
CID 39114006
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 47448589
[4-[(E)-2-cyano-2-phenylethenyl]phenyl] 3,4-dimethoxybenzoate
CID 39112650

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate?
The IUPAC name of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate (CID 2826008) is [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate.
What is the SMILES notation for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate?
The canonical SMILES for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate is N#CC(=Cc1ccc(OC(=O)c2cc(Cl)cc(Cl)c2)cc1)c1ccccn1.
What is the InChIKey of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate?
The InChIKey is GQRJNTNFVREIEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Cl2N2O2/c22-17-10-15(11-18(23)12-17)21(26)27-19-6-4-14(5-7-19)9-16(13-24)20-3-1-2-8-25-20/h1-12H.
What are the key properties of [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate?
[4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate has a molecular weight of 395.25 g/mol, XLogP of 5.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyano-2-pyridin-2-ylethenyl)phenyl] 3,5-dichlorobenzoate is sourced from PubChem (CID 2826008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).