tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate

C25H31NO7 — CID 142435917

IUPACtert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31NO7/c1-7-32-23(28)15-22(27)26(16-18-10-13-20(30-5)14-21(18)31-6)19-11-8-17(9-12-19)24(29)33-25(2,3)4/h8-14H,7,15-16H2,1-6H3
InChIKeyRIKWSUDIKRRTDS-UHFFFAOYSA-N
MW457.52 g/mol
LogP4.15
Rot. Bonds9

About tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate

tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate (PubChem CID 142435917) has the molecular formula C25H31NO7 and a molecular weight of 457.52 g/mol. Its IUPAC name is tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
PubChem CID142435917
Molecular FormulaC25H31NO7
Molecular Weight457.52 g/mol
Exact Mass457.21
IUPAC Nametert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate
SMILESCCOC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C25H31NO7/c1-7-32-23(28)15-22(27)26(16-18-10-13-20(30-5)14-21(18)31-6)19-11-8-17(9-12-19)24(29)33-25(2,3)4/h8-14H,7,15-16H2,1-6H3
InChIKeyRIKWSUDIKRRTDS-UHFFFAOYSA-N
XLogP4.15
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.52
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate with MolForge

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Related Compounds

methyl 3-[benzyl(methyl)amino]-2-[4-[N-[(2,4-dimethoxyphenyl)methyl]-4-[(2-methylpropan-2-yl)oxycarbonyl]anilino]-2,4-dioxobutyl]-5-fluorobenzoate
CID 158262629
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
ethyl 3-(N-(2-ethoxy-2-oxoethyl)-4-methoxyanilino)-3-oxopropanoate
CID 46398234
ethyl 2-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-4-hydroxybenzoate
CID 67110496
tert-butyl 4-[(2S)-3-ethoxy-2-methoxy-3-oxopropyl]-3-methoxybenzoate
CID 69417986
tert-butyl N-[(2,4-dimethoxyphenyl)methyl]-N-(5-formylpyridazin-3-yl)carbamate
CID 170412917
tert-butyl (2S,3S)-2-[(2,4-dimethoxyphenyl)methylamino]-3-methylpentanoate
CID 75449925
tert-butyl 2,4-dimethoxybenzoate
CID 63897355
N-[(2,4-dimethoxyphenyl)methyl]-2-(ethylamino)-N-methylacetamide
CID 115157957
ethyl 5-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-methyl-1,2-oxazole-4-carboxylate
CID 67530941
ethyl 4-[[(2,4-dimethoxyphenyl)methyl-(2-ethoxy-2-oxoethyl)amino]methyl]-3-(4-methoxyphenyl)-1,2-oxazole-5-carboxylate
CID 67531325
ethyl 3-(2,4-dimethoxyanilino)propanoate
CID 23052898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The IUPAC name of tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate (CID 142435917) is tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate.
What is the SMILES notation for tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The canonical SMILES for tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate is CCOC(=O)CC(=O)N(Cc1ccc(OC)cc1OC)c1ccc(C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
The InChIKey is RIKWSUDIKRRTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO7/c1-7-32-23(28)15-22(27)26(16-18-10-13-20(30-5)14-21(18)31-6)19-11-8-17(9-12-19)24(29)33-25(2,3)4/h8-14H,7,15-16H2,1-6H3.
What are the key properties of tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate?
tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate has a molecular weight of 457.52 g/mol, XLogP of 4.15, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2,4-dimethoxyphenyl)methyl-(3-ethoxy-3-oxopropanoyl)amino]benzoate is sourced from PubChem (CID 142435917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).