[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate

C28H32N2O10 — CID 3518719

IUPAC[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H32N2O10/c1-15-11-7-9-13-21(15)29-27(35)25(39-19(5)33)23(37-17(3)31)24(38-18(4)32)26(40-20(6)34)28(36)30-22-14-10-8-12-16(22)2/h7-14,23-26H,1-6H3,(H,29,35)(H,30,36)
InChIKeyODNNSSVHYRRBGB-UHFFFAOYSA-N
MW556.57 g/mol
LogP2.61
Rot. Bonds11

About [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate

[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 3518719) has the molecular formula C28H32N2O10 and a molecular weight of 556.57 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
PubChem CID3518719
Molecular FormulaC28H32N2O10
Molecular Weight556.57 g/mol
Exact Mass556.21
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCC(=O)OC(C(=O)Nc1ccccc1C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1C
InChIInChI=1S/C28H32N2O10/c1-15-11-7-9-13-21(15)29-27(35)25(39-19(5)33)23(37-17(3)31)24(38-18(4)32)26(40-20(6)34)28(36)30-22-14-10-8-12-16(22)2/h7-14,23-26H,1-6H3,(H,29,35)(H,30,36)
InChIKeyODNNSSVHYRRBGB-UHFFFAOYSA-N
XLogP2.61
TPSA163.40 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.57
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
CID 4863606
2-chloro-N-(2-methylphenyl)propanamide
CID 3858908
[(2R,3R,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624558
[(2R,3S,4R)-2,3,4-triacetyloxy-5-(2,4-dimethylanilino)-5-oxopentyl] acetate
CID 40624560
(2R,3S)-2,3-bis[(2-chlorobenzoyl)oxy]-4-(2-methylanilino)-4-oxobutanoic acid
CID 126387815
2-amino-N-(2-methylphenyl)propanamide;hydrochloride
CID 56832187
[(2S,3S,4R,5S)-2,3,4,5-tetraacetyloxy-6-anilino-6-oxohexyl] acetate
CID 2817327
[(2S,3R,4S,5R)-2,4,5-triacetyloxy-1,6-dioxo-1,6-bis[2-(phenylcarbamothioyl)hydrazinyl]hexan-3-yl] acetate
CID 10258993
[2,4,5-triacetyloxy-1,6-dioxo-1,6-bis(2-phenylethylamino)hexan-3-yl] acetate
CID 4863601
(3S)-2,3-dihydroxy-4-(2-methylanilino)-4-oxobutanoic acid
CID 90803234
2,2-difluoro-N-(2-methylphenyl)-3-oxobutanamide
CID 102107595
3-methyl-N-(2-methylphenyl)-2-sulfanylbutanamide
CID 107021666

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate (CID 3518719) is [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate is CC(=O)OC(C(=O)Nc1ccccc1C)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1C.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is ODNNSSVHYRRBGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O10/c1-15-11-7-9-13-21(15)29-27(35)25(39-19(5)33)23(37-17(3)31)24(38-18(4)32)26(40-20(6)34)28(36)30-22-14-10-8-12-16(22)2/h7-14,23-26H,1-6H3,(H,29,35)(H,30,36).
What are the key properties of [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 556.57 g/mol, XLogP of 2.61, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 3518719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).