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

C28H32N2O12 — CID 4863606

IUPAC[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCOc1ccccc1NC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C28H32N2O12/c1-15(31)39-23(25(41-17(3)33)27(35)29-19-11-7-9-13-21(19)37-5)24(40-16(2)32)26(42-18(4)34)28(36)30-20-12-8-10-14-22(20)38-6/h7-14,23-26H,1-6H3,(H,29,35)(H,30,36)
InChIKeyOFZQPIRAZQTNLC-UHFFFAOYSA-N
MW588.57 g/mol
LogP2.01
Rot. Bonds13

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

[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate (PubChem CID 4863606) has the molecular formula C28H32N2O12 and a molecular weight of 588.57 g/mol. Its IUPAC name is [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate.

Molecular Properties

Compound Name[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
PubChem CID4863606
Molecular FormulaC28H32N2O12
Molecular Weight588.57 g/mol
Exact Mass588.20
IUPAC Name[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate
SMILESCOc1ccccc1NC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1OC
InChIInChI=1S/C28H32N2O12/c1-15(31)39-23(25(41-17(3)33)27(35)29-19-11-7-9-13-21(19)37-5)24(40-16(2)32)26(42-18(4)34)28(36)30-20-12-8-10-14-22(20)38-6/h7-14,23-26H,1-6H3,(H,29,35)(H,30,36)
InChIKeyOFZQPIRAZQTNLC-UHFFFAOYSA-N
XLogP2.01
TPSA181.86 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.57
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2,4,5-triacetyloxy-1,6-bis(2-methylanilino)-1,6-dioxohexan-3-yl] acetate
CID 3518719
(2R)-2-chloro-N-(2-methoxyphenyl)propanamide
CID 2490730
(2R)-2-bromo-N-(2-methoxyphenyl)propanamide
CID 737002
(2S)-2-ethyl-N-(2-methoxyphenyl)-3-oxobutanamide
CID 868013
1-(2-methoxyphenyl)-3-propan-2-ylurea
CID 19167870
(Z,2R)-2-acetyl-5-chloro-N-(2-methoxyphenyl)hex-4-enamide
CID 827763
propan-2-yl N-(2-methoxyphenyl)carbamate
CID 5047637
(2S)-2-bromo-N-(2-methoxyphenyl)butanamide
CID 40932699
N-(2-methoxyphenyl)-2-propylpentanamide
CID 2995533
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
(2R)-2-bromo-4,4,4-trifluoro-N-(2-methoxyphenyl)-3-oxobutanamide
CID 129452961
[(2S)-1-chloro-3-(2-methoxyanilino)propan-2-yl] acetate
CID 131871941

Frequently Asked Questions

What is the IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate?
The IUPAC name of [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate (CID 4863606) is [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate.
What is the SMILES notation for [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate?
The canonical SMILES for [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate is COc1ccccc1NC(=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(OC(C)=O)C(=O)Nc1ccccc1OC.
What is the InChIKey of [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate?
The InChIKey is OFZQPIRAZQTNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O12/c1-15(31)39-23(25(41-17(3)33)27(35)29-19-11-7-9-13-21(19)37-5)24(40-16(2)32)26(42-18(4)34)28(36)30-20-12-8-10-14-22(20)38-6/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-methoxyanilino)-1,6-dioxohexan-3-yl] acetate?
[2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate has a molecular weight of 588.57 g/mol, XLogP of 2.01, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2,4,5-triacetyloxy-1,6-bis(2-methoxyanilino)-1,6-dioxohexan-3-yl] acetate is sourced from PubChem (CID 4863606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).