methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate

C26H30N2O5 — CID 55331697

IUPACmethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc1
InChIInChI=1S/C26H30N2O5/c1-18-6-4-8-23(19(18)2)27-24(29)17-28(16-22-7-5-15-33-22)25(30)14-11-20-9-12-21(13-10-20)26(31)32-3/h4,6,8-14,22H,5,7,15-17H2,1-3H3,(H,27,29)/b14-11+
InChIKeySGGTVRUCYWQAOP-SDNWHVSQSA-N
MW450.54 g/mol
LogP3.75
Rot. Bonds8

About methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate

methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate (PubChem CID 55331697) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
PubChem CID55331697
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate
SMILESCOC(=O)c1ccc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc1
InChIInChI=1S/C26H30N2O5/c1-18-6-4-8-23(19(18)2)27-24(29)17-28(16-22-7-5-15-33-22)25(30)14-11-20-9-12-21(13-10-20)26(31)32-3/h4,6,8-14,22H,5,7,15-17H2,1-3H3,(H,27,29)/b14-11+
InChIKeySGGTVRUCYWQAOP-SDNWHVSQSA-N
XLogP3.75
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate with MolForge

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Launch Full Analysis

Related Compounds

N-cyclopropyl-4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzamide
CID 55566510
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-N-(oxolan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 55331477
(E)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-(furan-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 8504305
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-methylamino]-3-oxoprop-1-enyl]benzoate
CID 8503568
methyl 4-[(E)-3-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-oxoprop-1-enyl]benzoate
CID 95337635
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 8504343
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2,5-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]furan-3-carboxamide
CID 8012550
N-(2,3-dimethylphenyl)-2-[oxolan-2-ylmethyl-(2-oxo-2-pyrrolidin-1-ylethyl)amino]acetamide
CID 86911150
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-methyl-4-nitro-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 8504329
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(1,3-dioxoisoindol-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55331500
(2R)-N-[2-(2,3-dimethylanilino)-2-oxoethyl]-2-(6-methoxynaphthalen-2-yl)-N-[[(2R)-oxolan-2-yl]methyl]propanamide
CID 97007244
N-(2,3-dimethylphenyl)-2-[[2-(2-fluorophenyl)sulfanylacetyl]-[[(2R)-oxolan-2-yl]methyl]amino]acetamide
CID 41306981

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The IUPAC name of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate (CID 55331697) is methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The canonical SMILES for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate is COC(=O)c1ccc(/C=C/C(=O)N(CC(=O)Nc2cccc(C)c2C)CC2CCCO2)cc1.
What is the InChIKey of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
The InChIKey is SGGTVRUCYWQAOP-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-18-6-4-8-23(19(18)2)27-24(29)17-28(16-22-7-5-15-33-22)25(30)14-11-20-9-12-21(13-10-20)26(31)32-3/h4,6,8-14,22H,5,7,15-17H2,1-3H3,(H,27,29)/b14-11+.
What are the key properties of methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate?
methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate has a molecular weight of 450.54 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E)-3-[[2-(2,3-dimethylanilino)-2-oxoethyl]-(oxolan-2-ylmethyl)amino]-3-oxoprop-1-enyl]benzoate is sourced from PubChem (CID 55331697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).