(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate

C21H21NO2 — CID 4200264

IUPAC(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
SMILESCC(C)(C)c1ccc(COC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)19-11-9-17(10-12-19)15-24-20(23)18(14-22)13-16-7-5-4-6-8-16/h4-13H,15H2,1-3H3
InChIKeyZOFKJKRSZXJGQF-UHFFFAOYSA-N
MW319.40 g/mol
LogP4.63
Rot. Bonds4

About (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate

(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate (PubChem CID 4200264) has the molecular formula C21H21NO2 and a molecular weight of 319.40 g/mol. Its IUPAC name is (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
PubChem CID4200264
Molecular FormulaC21H21NO2
Molecular Weight319.40 g/mol
Exact Mass319.16
IUPAC Name(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
SMILESCC(C)(C)c1ccc(COC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C21H21NO2/c1-21(2,3)19-11-9-17(10-12-19)15-24-20(23)18(14-22)13-16-7-5-4-6-8-16/h4-13H,15H2,1-3H3
InChIKeyZOFKJKRSZXJGQF-UHFFFAOYSA-N
XLogP4.63
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
CID 730558
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
benzyl (Z)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6388789
benzyl (E)-2-cyano-3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 6211755
(4-fluorophenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506235
benzyl 2-cyano-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 4778573
benzyl (E)-3-(2-chlorophenyl)-2-cyanoprop-2-enoate
CID 6532384
(4-propan-2-ylphenyl)methyl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506388
4-[[4-(2-cyano-3-ethoxy-3-oxoprop-1-enyl)phenoxy]methyl]benzoic acid
CID 3819103
ethyl (Z)-2-cyano-3-(4-ethylphenyl)prop-2-enoate
CID 6379099
[2-[benzyl(ethyl)amino]-2-oxoethyl] (Z)-2-cyano-3-phenylprop-2-enoate
CID 2369689

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate?
The IUPAC name of (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate (CID 4200264) is (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate is CC(C)(C)c1ccc(COC(=O)C(C#N)=Cc2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate?
The InChIKey is ZOFKJKRSZXJGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO2/c1-21(2,3)19-11-9-17(10-12-19)15-24-20(23)18(14-22)13-16-7-5-4-6-8-16/h4-13H,15H2,1-3H3.
What are the key properties of (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate?
(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate has a molecular weight of 319.40 g/mol, XLogP of 4.63, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 4200264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).