(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate

C22H23NO3 — CID 2792690

IUPAC(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-4-13-25-20-9-5-17(6-10-20)14-19(15-23)22(24)26-21-11-7-18(8-12-21)16(2)3/h5-12,14,16H,4,13H2,1-3H3
InChIKeyZSXVEUDZIHWEOE-UHFFFAOYSA-N
MW349.43 g/mol
LogP5.11
Rot. Bonds7

About (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate

(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate (PubChem CID 2792690) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
PubChem CID2792690
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
SMILESCCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C22H23NO3/c1-4-13-25-20-9-5-17(6-10-20)14-19(15-23)22(24)26-21-11-7-18(8-12-21)16(2)3/h5-12,14,16H,4,13H2,1-3H3
InChIKeyZSXVEUDZIHWEOE-UHFFFAOYSA-N
XLogP5.11
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.43
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate 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

(3-chlorophenyl) (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19177223
(E)-2-cyano-N-methyl-3-(4-propoxyphenyl)prop-2-enamide
CID 29424540
benzyl 4-[2-cyano-3-(4-propoxyphenyl)prop-2-enoyl]oxybenzoate
CID 4062977
(4-bromo-2,6-dimethylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 4062979
[2-(4-ethoxyphenyl)-2-oxoethyl] (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880390
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-2-cyano-3-(4-propoxyphenyl)prop-2-enoate
CID 19196269
(Z)-3-(4-butoxyphenyl)-2-cyanoprop-2-enamide
CID 2198362
methyl (E)-2-cyano-3-[4-(3-methylbutoxy)phenyl]prop-2-enoate
CID 2426900
2-oxopropyl (E)-2-cyano-3-(4-propan-2-ylphenyl)prop-2-enoate
CID 8880237
[(1R)-1-cyanoethyl] (E)-2-cyano-3-(4-ethoxyphenyl)prop-2-enoate
CID 8884672
ethyl (E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoate
CID 170874354
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The IUPAC name of (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate (CID 2792690) is (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The canonical SMILES for (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate is CCCOc1ccc(C=C(C#N)C(=O)Oc2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
The InChIKey is ZSXVEUDZIHWEOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-4-13-25-20-9-5-17(6-10-20)14-19(15-23)22(24)26-21-11-7-18(8-12-21)16(2)3/h5-12,14,16H,4,13H2,1-3H3.
What are the key properties of (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate?
(4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate has a molecular weight of 349.43 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 2-cyano-3-(4-propoxyphenyl)prop-2-enoate is sourced from PubChem (CID 2792690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).