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

C20H19NO2 — CID 730558

IUPAC(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
SMILESCC(C)(C)c1ccc(OC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-20(2,3)17-9-11-18(12-10-17)23-19(22)16(14-21)13-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyPCOLYUPYXWKIBT-UHFFFAOYSA-N
MW305.38 g/mol
LogP4.50
Rot. Bonds3

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

(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate (PubChem CID 730558) has the molecular formula C20H19NO2 and a molecular weight of 305.38 g/mol. Its IUPAC name is (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate.

Molecular Properties

Compound Name(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
PubChem CID730558
Molecular FormulaC20H19NO2
Molecular Weight305.38 g/mol
Exact Mass305.14
IUPAC Name(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate
SMILESCC(C)(C)c1ccc(OC(=O)C(C#N)=Cc2ccccc2)cc1
InChIInChI=1S/C20H19NO2/c1-20(2,3)17-9-11-18(12-10-17)23-19(22)16(14-21)13-15-7-5-4-6-8-15/h4-13H,1-3H3
InChIKeyPCOLYUPYXWKIBT-UHFFFAOYSA-N
XLogP4.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 54.50
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-tert-butylphenyl)methyl 2-cyano-3-phenylprop-2-enoate
CID 4200264
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
(4-tert-butylphenyl) (E)-2-cyano-3-(2-propoxyphenyl)prop-2-enoate
CID 19206816
naphthalen-2-yl 2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 91024551
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
CID 19195068
(4-formylphenyl) (E)-2-cyano-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 167287450
2-[(E)-2-cyano-3-phenylprop-2-enoyl]oxyethyl (E)-2-cyano-3-phenylprop-2-enoate
CID 2426764
[(Z)-ethylideneamino] (E)-2-cyano-3-phenylprop-2-enoate
CID 123644224
[4-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 19211057
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511
benzhydryl (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 7506296
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889

Frequently Asked Questions

What is the IUPAC name of (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate?
The IUPAC name of (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate (CID 730558) is (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate.
What is the SMILES notation for (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate?
The canonical SMILES for (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate is CC(C)(C)c1ccc(OC(=O)C(C#N)=Cc2ccccc2)cc1.
What is the InChIKey of (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate?
The InChIKey is PCOLYUPYXWKIBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO2/c1-20(2,3)17-9-11-18(12-10-17)23-19(22)16(14-21)13-15-7-5-4-6-8-15/h4-13H,1-3H3.
What are the key properties of (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate?
(4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate has a molecular weight of 305.38 g/mol, XLogP of 4.50, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butylphenyl) 2-cyano-3-phenylprop-2-enoate is sourced from PubChem (CID 730558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).