[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

C28H30N2O5 — CID 6012564

IUPAC[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c1OC
InChIInChI=1S/C28H30N2O5/c1-20(2)30(23-10-6-5-7-11-23)24-16-14-22(15-17-24)29-26(31)19-35-27(32)18-13-21-9-8-12-25(33-3)28(21)34-4/h5-18,20H,19H2,1-4H3,(H,29,31)/b18-13+
InChIKeyXKETUDPOLKMYMM-QGOAFFKASA-N
MW474.56 g/mol
LogP5.45
Rot. Bonds10

About [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate

[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (PubChem CID 6012564) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
PubChem CID6012564
Molecular FormulaC28H30N2O5
Molecular Weight474.56 g/mol
Exact Mass474.22
IUPAC Name[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c1OC
InChIInChI=1S/C28H30N2O5/c1-20(2)30(23-10-6-5-7-11-23)24-16-14-22(15-17-24)29-26(31)19-35-27(32)18-13-21-9-8-12-25(33-3)28(21)34-4/h5-18,20H,19H2,1-4H3,(H,29,31)/b18-13+
InChIKeyXKETUDPOLKMYMM-QGOAFFKASA-N
XLogP5.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 55.45
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-methylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587215
[2-[di(propan-2-yl)amino]-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2416383
[2-(3,5-difluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 46668625
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(3-fluorophenyl)prop-2-enoate
CID 5175698
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] 3-(furan-2-yl)prop-2-enoate
CID 4655186
[2-(3-fluoroanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2586766
[2-(3-methylsulfanylanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 7845993
[2-(2-ethoxyanilino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 2587262
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491471
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 9491470
(2-anilino-2-oxoethyl) (E)-3-naphthalen-1-ylprop-2-enoate
CID 733137
[2-oxo-2-(3-phenylpropylamino)ethyl] 3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 3403201

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate (CID 6012564) is [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCC(=O)Nc2ccc(N(c3ccccc3)C(C)C)cc2)c1OC.
What is the InChIKey of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
The InChIKey is XKETUDPOLKMYMM-QGOAFFKASA-N. The full InChI is InChI=1S/C28H30N2O5/c1-20(2)30(23-10-6-5-7-11-23)24-16-14-22(15-17-24)29-26(31)19-35-27(32)18-13-21-9-8-12-25(33-3)28(21)34-4/h5-18,20H,19H2,1-4H3,(H,29,31)/b18-13+.
What are the key properties of [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate?
[2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate has a molecular weight of 474.56 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[4-(N-propan-2-ylanilino)anilino]ethyl] (E)-3-(2,3-dimethoxyphenyl)prop-2-enoate is sourced from PubChem (CID 6012564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).