2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

C23H27NO3 — CID 75918815

IUPAC2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H27NO3/c1-23(2,3)19-12-9-17(10-13-19)11-14-21(25)18-7-6-8-20(15-18)27-16-22(26)24(4)5/h6-15H,16H2,1-5H3
InChIKeyZGDGHMTZKDNVGL-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.35
Rot. Bonds6

About 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide

2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (PubChem CID 75918815) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
PubChem CID75918815
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
SMILESCN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(C(C)(C)C)cc2)c1
InChIInChI=1S/C23H27NO3/c1-23(2,3)19-12-9-17(10-13-19)11-14-21(25)18-7-6-8-20(15-18)27-16-22(26)24(4)5/h6-15H,16H2,1-5H3
InChIKeyZGDGHMTZKDNVGL-UHFFFAOYSA-N
XLogP4.35
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N,N-dimethyl-2-[3-[3-(4-methylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 78905765
2-[3-[3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905786
N,N-dimethyl-2-[3-[(E)-3-(4-nitrophenyl)prop-2-enoyl]phenoxy]acetamide
CID 47078571
2-[3-[3-(3,4-difluorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 78905768
N,N-dimethyl-2-[3-[(E)-3-(4-piperidin-1-ylphenyl)prop-2-enoyl]phenoxy]acetamide
CID 60589228
N,N-dimethyl-2-[3-[3-(1-phenylpyrazol-4-yl)prop-2-enoyl]phenoxy]acetamide
CID 78905766
(E)-3-(4-tert-butylphenyl)-1-[3-(difluoromethoxy)phenyl]prop-2-en-1-one
CID 19542729
3-[2-(dimethylamino)-2-oxoethoxy]benzoic acid
CID 16769869
3-[2-(dimethylamino)-2-oxoethoxy]-N-[2-(4-methoxyphenyl)-2-methylpropyl]benzamide
CID 86866211
2-[4-[(E)-3-(4-chlorophenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide
CID 7945660
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
2-[3-[(E)-3-[4-(diethylamino)phenyl]prop-2-enoyl]phenoxy]acetate
CID 8727469

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The IUPAC name of 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide (CID 75918815) is 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The canonical SMILES for 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is CN(C)C(=O)COc1cccc(C(=O)C=Cc2ccc(C(C)(C)C)cc2)c1.
What is the InChIKey of 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
The InChIKey is ZGDGHMTZKDNVGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-23(2,3)19-12-9-17(10-13-19)11-14-21(25)18-7-6-8-20(15-18)27-16-22(26)24(4)5/h6-15H,16H2,1-5H3.
What are the key properties of 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide?
2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide has a molecular weight of 365.47 g/mol, XLogP of 4.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(4-tert-butylphenyl)prop-2-enoyl]phenoxy]-N,N-dimethylacetamide is sourced from PubChem (CID 75918815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).