3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate

C21H17NO6 — CID 175624912

IUPAC3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
SMILESC=CC(=O)OCCOC(=O)CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H17NO6/c1-2-19(23)26-11-12-27-20(24)13-21(25)28-18-9-7-17(8-10-18)16-5-3-15(14-22)4-6-16/h2-10H,1,11-13H2
InChIKeyATDIZFKTLXDPHB-UHFFFAOYSA-N
MW379.37 g/mol
LogP2.79
Rot. Bonds8

About 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate

3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate (PubChem CID 175624912) has the molecular formula C21H17NO6 and a molecular weight of 379.37 g/mol. Its IUPAC name is 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate.

Molecular Properties

Compound Name3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
PubChem CID175624912
Molecular FormulaC21H17NO6
Molecular Weight379.37 g/mol
Exact Mass379.11
IUPAC Name3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate
SMILESC=CC(=O)OCCOC(=O)CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1
InChIInChI=1S/C21H17NO6/c1-2-19(23)26-11-12-27-20(24)13-21(25)28-18-9-7-17(8-10-18)16-5-3-15(14-22)4-6-16/h2-10H,1,11-13H2
InChIKeyATDIZFKTLXDPHB-UHFFFAOYSA-N
XLogP2.79
TPSA102.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.37
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(4-cyanophenyl)phenyl] 8-prop-2-enoyloxyoctanoate
CID 20586865
[4-(4-cyanophenyl)phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate;(4-cyanophenyl) 4-(2-prop-2-enoyloxyethoxy)benzoate
CID 162222921
8-[4-(4-cyanophenyl)phenoxy]octyl prop-2-enoate
CID 67732032
7-[4-(4-cyanophenyl)phenoxy]heptyl prop-2-enoate
CID 67732052
4-[4-(4-cyanophenyl)phenoxy]carbonyloxybutyl prop-2-enoate
CID 58234140
2-[4-[[4-(4-cyanophenyl)phenyl]methyl]phenoxy]ethyl prop-2-enoate
CID 59642173
[4-(4-cyanophenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59748502
2-[4-[2-[4-(4-cyanophenyl)phenyl]acetyl]phenoxy]ethyl prop-2-enoate
CID 89370586
[4-[4-[2-[2-(2-prop-2-enoyloxyethoxy)ethoxy]ethoxy]phenyl]phenyl] 3-hydroxypropanoate
CID 168764522
(4-cyanophenyl) 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 59768911
2-[[4-(4-cyanophenyl)benzoyl]amino]ethyl prop-2-enoate
CID 171768253
4-[4-[(E)-2-(4-cyanophenyl)ethenyl]phenoxy]butyl prop-2-enoate
CID 20615357

Frequently Asked Questions

What is the IUPAC name of 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate?
The IUPAC name of 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate (CID 175624912) is 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate.
What is the SMILES notation for 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate?
The canonical SMILES for 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate is C=CC(=O)OCCOC(=O)CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1.
What is the InChIKey of 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate?
The InChIKey is ATDIZFKTLXDPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO6/c1-2-19(23)26-11-12-27-20(24)13-21(25)28-18-9-7-17(8-10-18)16-5-3-15(14-22)4-6-16/h2-10H,1,11-13H2.
What are the key properties of 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate?
3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate has a molecular weight of 379.37 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[4-(4-cyanophenyl)phenyl] 1-O-(2-prop-2-enoyloxyethyl) propanedioate is sourced from PubChem (CID 175624912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).