[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C24H27NO6 — CID 7433797

IUPAC[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1OC
InChIInChI=1S/C24H27NO6/c1-24(2,3)23(28)25-18-12-9-16(10-13-18)19(26)15-31-21(27)14-11-17-7-6-8-20(29-4)22(17)30-5/h6-14H,15H2,1-5H3,(H,25,28)/b14-11+
InChIKeyIGULBUWNWUZOCG-SDNWHVSQSA-N
MW425.48 g/mol
LogP4.13
Rot. Bonds8

About [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 7433797) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID7433797
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1OC
InChIInChI=1S/C24H27NO6/c1-24(2,3)23(28)25-18-12-9-16(10-13-18)19(26)15-31-21(27)14-11-17-7-6-8-20(29-4)22(17)30-5/h6-14H,15H2,1-5H3,(H,25,28)/b14-11+
InChIKeyIGULBUWNWUZOCG-SDNWHVSQSA-N
XLogP4.13
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2364886
[2-oxo-2-(4-propan-2-ylphenyl)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 8873088
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608149
[2-(4-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845974
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
phenacyl (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2541811
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 30927259
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-(4-fluorophenyl)-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 2444614
[2-(4-fluorophenyl)-2-oxoethyl] 3-(2-methoxyphenyl)prop-2-enoate
CID 4878019

Frequently Asked Questions

What is the IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 7433797) is [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)c2ccc(NC(=O)C(C)(C)C)cc2)c1OC.
What is the InChIKey of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is IGULBUWNWUZOCG-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27NO6/c1-24(2,3)23(28)25-18-12-9-16(10-13-18)19(26)15-31-21(27)14-11-17-7-6-8-20(29-4)22(17)30-5/h6-14H,15H2,1-5H3,(H,25,28)/b14-11+.
What are the key properties of [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 425.48 g/mol, XLogP of 4.13, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(2,2-dimethylpropanoylamino)phenyl]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 7433797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).