[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate

C23H25NO6 — CID 8887058

IUPAC[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H25NO6/c1-15-10-11-16(2)19(13-15)22(27)17-7-4-5-8-18(17)23(28)30-14-20(25)24-12-6-9-21(26)29-3/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyBLKGUCZOVHZFCZ-UHFFFAOYSA-N
MW411.45 g/mol
LogP2.76
Rot. Bonds9

About [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate

[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate (PubChem CID 8887058) has the molecular formula C23H25NO6 and a molecular weight of 411.45 g/mol. Its IUPAC name is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate.

Molecular Properties

Compound Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
PubChem CID8887058
Molecular FormulaC23H25NO6
Molecular Weight411.45 g/mol
Exact Mass411.17
IUPAC Name[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
SMILESCOC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C
InChIInChI=1S/C23H25NO6/c1-15-10-11-16(2)19(13-15)22(27)17-7-4-5-8-18(17)23(28)30-14-20(25)24-12-6-9-21(26)29-3/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,24,25)
InChIKeyBLKGUCZOVHZFCZ-UHFFFAOYSA-N
XLogP2.76
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.45
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 26919223
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 42968395
[2-oxo-2-(propan-2-ylamino)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444568
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 35794790
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-methylsulfanylbenzoate
CID 8841100
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 9013765
[2-(benzylamino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519930
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-2-hydroxybenzoate
CID 9342399
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2407873
[2-oxo-2-(1H-pyrrol-2-yl)ethyl] 2-(2,5-dimethylbenzoyl)benzoate
CID 7444625
[2-(butylamino)-2-oxoethyl] 2-(2,5-dimethylphenyl)sulfonyloxybenzoate
CID 2535132

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The IUPAC name of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate (CID 8887058) is [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate.
What is the SMILES notation for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The canonical SMILES for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate is COC(=O)CCCNC(=O)COC(=O)c1ccccc1C(=O)c1cc(C)ccc1C.
What is the InChIKey of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
The InChIKey is BLKGUCZOVHZFCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO6/c1-15-10-11-16(2)19(13-15)22(27)17-7-4-5-8-18(17)23(28)30-14-20(25)24-12-6-9-21(26)29-3/h4-5,7-8,10-11,13H,6,9,12,14H2,1-3H3,(H,24,25).
What are the key properties of [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate?
[2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate has a molecular weight of 411.45 g/mol, XLogP of 2.76, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(2,5-dimethylbenzoyl)benzoate is sourced from PubChem (CID 8887058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).