[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

C22H21NO4 — CID 19195068

IUPAC[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H21NO4/c1-22(2,3)18-10-8-16(9-11-18)21(25)27-19-7-5-6-15(13-19)12-17(14-23)20(24)26-4/h5-13H,1-4H3/b17-12+
InChIKeyODCPOSGRFBQOCV-SFQUDFHCSA-N
MW363.41 g/mol
LogP4.28
Rot. Bonds4

About [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (PubChem CID 19195068) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
PubChem CID19195068
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Name[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate
SMILESCOC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C22H21NO4/c1-22(2,3)18-10-8-16(9-11-18)21(25)27-19-7-5-6-15(13-19)12-17(14-23)20(24)26-4/h5-13H,1-4H3/b17-12+
InChIKeyODCPOSGRFBQOCV-SFQUDFHCSA-N
XLogP4.28
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-bromobenzoate
CID 19194972
[3-(2,2-dicyanoethenyl)phenyl] 4-tert-butylbenzoate
CID 4241949
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methoxybenzoate
CID 19195002
bis[4-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] benzene-1,4-dicarboxylate
CID 67930889
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-methylbenzoate
CID 19195053
methyl (Z)-3-(4-tert-butylphenyl)-2-cyanoprop-2-enoate
CID 19183366
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-(1,3-dioxoisoindol-2-yl)benzoate
CID 19197416
methyl 3-(4-tert-butylbenzoyl)oxybenzoate
CID 4981580
[3-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenyl] 4-phenylbenzoate
CID 19195097
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 3-methylbutanoate
CID 19204209
(3-cyanophenyl) 4-tert-butylbenzoate
CID 18290142
ethyl (E)-3-[3-[2-(4-tert-butylphenoxy)propanoyloxy]phenyl]-2-cyanoprop-2-enoate
CID 19203511

Frequently Asked Questions

What is the IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The IUPAC name of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate (CID 19195068) is [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate.
What is the SMILES notation for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The canonical SMILES for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is COC(=O)/C(C#N)=C/c1cccc(OC(=O)c2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
The InChIKey is ODCPOSGRFBQOCV-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,3)18-10-8-16(9-11-18)21(25)27-19-7-5-6-15(13-19)12-17(14-23)20(24)26-4/h5-13H,1-4H3/b17-12+.
What are the key properties of [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate?
[3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate has a molecular weight of 363.41 g/mol, XLogP of 4.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-2-cyano-3-methoxy-3-oxoprop-1-enyl]phenyl] 4-tert-butylbenzoate is sourced from PubChem (CID 19195068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).