4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

C26H33NO4 — CID 18178113

IUPAC4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(C(C)(C)C)c(OCC)c1/C=C/C(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H33NO4/c1-8-30-23-17-15-21(26(3,4)5)24(31-9-2)20(23)14-16-22(28)18-10-12-19(13-11-18)25(29)27(6)7/h10-17H,8-9H2,1-7H3/b16-14+
InChIKeyQEYNMDDRHPYKDK-JQIJEIRASA-N
MW423.55 g/mol
LogP5.38
Rot. Bonds8

About 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide

4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (PubChem CID 18178113) has the molecular formula C26H33NO4 and a molecular weight of 423.55 g/mol. Its IUPAC name is 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
PubChem CID18178113
Molecular FormulaC26H33NO4
Molecular Weight423.55 g/mol
Exact Mass423.24
IUPAC Name4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
SMILESCCOc1ccc(C(C)(C)C)c(OCC)c1/C=C/C(=O)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C26H33NO4/c1-8-30-23-17-15-21(26(3,4)5)24(31-9-2)20(23)14-16-22(28)18-10-12-19(13-11-18)25(29)27(6)7/h10-17H,8-9H2,1-7H3/b16-14+
InChIKeyQEYNMDDRHPYKDK-JQIJEIRASA-N
XLogP5.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.55
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(E)-3-[2,6-bis[(2-methylpropan-2-yl)oxy]-3-propylphenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178798
4-[3-(2-ethoxy-5-methylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 70017513
4-[3-(2-ethoxy-5-propan-2-ylphenyl)prop-2-enoyl]-N,N-dimethylbenzamide
CID 67794540
[4-[(E)-3-(2,6-diethoxy-3-prop-2-enylphenyl)prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178624
4-[(E)-3-[5-tert-butyl-2,4-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178099
3,4-diethoxy-N,N-dimethylbenzamide
CID 3370911
[4-[(E)-3-[3-tert-butyl-2,6-bis[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]phenyl] 2,2-dimethylpropanoate
CID 18178196
[[4-[(E)-3-(3-tert-butyl-2,6-dimethoxyphenyl)prop-2-enoyl]phenoxy]-(2,2-dimethylpropanoyloxy)methyl] 2,2-dimethylpropanoate
CID 18178750
N,N-dimethyl-4-[3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoyl]benzamide
CID 67793429
4-[(E)-3-[2,6-di(propan-2-yloxy)phenyl]prop-2-enoyl]-N,N-dimethylbenzamide
CID 18178089
1-phenyl-3-(2,3,4-triethoxyphenyl)prop-2-en-1-one
CID 70287765
(E)-3-(3-bromo-5-ethoxy-4-methoxyphenyl)-1-(4-tert-butylphenyl)prop-2-en-1-one
CID 7967106

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide (CID 18178113) is 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is CCOc1ccc(C(C)(C)C)c(OCC)c1/C=C/C(=O)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
The InChIKey is QEYNMDDRHPYKDK-JQIJEIRASA-N. The full InChI is InChI=1S/C26H33NO4/c1-8-30-23-17-15-21(26(3,4)5)24(31-9-2)20(23)14-16-22(28)18-10-12-19(13-11-18)25(29)27(6)7/h10-17H,8-9H2,1-7H3/b16-14+.
What are the key properties of 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide?
4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide has a molecular weight of 423.55 g/mol, XLogP of 5.38, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-tert-butyl-2,6-diethoxyphenyl)prop-2-enoyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 18178113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).