2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate

C42H53Cl3N2O12 — CID 159254169

IUPAC2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate
SMILESCCOCCOC(=O)Cl.CCOCCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)N2CCCCC12.COc1cc(C)cc(Cl)c1C1=C(O)C2CCCCN2C1=O
InChIInChI=1S/C21H26ClNO6.C16H18ClNO3.C5H9ClO3/c1-4-27-9-10-28-21(25)29-19-15-7-5-6-8-23(15)20(24)18(19)17-14(22)11-13(2)12-16(17)26-3;1-9-7-10(17)13(12(8-9)21-2)14-15(19)11-5-3-4-6-18(11)16(14)20;1-2-8-3-4-9-5(6)7/h11-12,15H,4-10H2,1-3H3;7-8,11,19H,3-6H2,1-2H3;2-4H2,1H3
InChIKeyKVRICXQGQHITIU-UHFFFAOYSA-N
MW884.25 g/mol
LogP8.67
Rot. Bonds13

About 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate

2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate (PubChem CID 159254169) has the molecular formula C42H53Cl3N2O12 and a molecular weight of 884.25 g/mol. Its IUPAC name is 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate.

Molecular Properties

Compound Name2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate
PubChem CID159254169
Molecular FormulaC42H53Cl3N2O12
Molecular Weight884.25 g/mol
Exact Mass882.27
IUPAC Name2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate
SMILESCCOCCOC(=O)Cl.CCOCCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)N2CCCCC12.COc1cc(C)cc(Cl)c1C1=C(O)C2CCCCN2C1=O
InChIInChI=1S/C21H26ClNO6.C16H18ClNO3.C5H9ClO3/c1-4-27-9-10-28-21(25)29-19-15-7-5-6-8-23(15)20(24)18(19)17-14(22)11-13(2)12-16(17)26-3;1-9-7-10(17)13(12(8-9)21-2)14-15(19)11-5-3-4-6-18(11)16(14)20;1-2-8-3-4-9-5(6)7/h11-12,15H,4-10H2,1-3H3;7-8,11,19H,3-6H2,1-2H3;2-4H2,1H3
InChIKeyKVRICXQGQHITIU-UHFFFAOYSA-N
XLogP8.67
TPSA159.60 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500884.25
LogP ≤ 58.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate?
The IUPAC name of 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate (CID 159254169) is 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate.
What is the SMILES notation for 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate?
The canonical SMILES for 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate is CCOCCOC(=O)Cl.CCOCCOC(=O)OC1=C(c2c(Cl)cc(C)cc2OC)C(=O)N2CCCCC12.COc1cc(C)cc(Cl)c1C1=C(O)C2CCCCN2C1=O.
What is the InChIKey of 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate?
The InChIKey is KVRICXQGQHITIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO6.C16H18ClNO3.C5H9ClO3/c1-4-27-9-10-28-21(25)29-19-15-7-5-6-8-23(15)20(24)18(19)17-14(22)11-13(2)12-16(17)26-3;1-9-7-10(17)13(12(8-9)21-2)14-15(19)11-5-3-4-6-18(11)16(14)20;1-2-8-3-4-9-5(6)7/h11-12,15H,4-10H2,1-3H3;7-8,11,19H,3-6H2,1-2H3;2-4H2,1H3.
What are the key properties of 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate?
2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate has a molecular weight of 884.25 g/mol, XLogP of 8.67, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-6-methoxy-4-methylphenyl)-1-hydroxy-6,7,8,8a-tetrahydro-5H-indolizin-3-one;[2-(2-chloro-6-methoxy-4-methylphenyl)-3-oxo-6,7,8,8a-tetrahydro-5H-indolizin-1-yl] 2-ethoxyethyl carbonate;2-ethoxyethyl carbonochloridate is sourced from PubChem (CID 159254169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).