[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate

C22H25Cl2NO3 — CID 70107816

IUPAC[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1CC(c2ccc(C(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C22H25Cl2NO3/c1-5-27-21(26)28-19-12-16(13-6-8-14(9-7-13)22(2,3)4)20-17(24)10-15(23)11-18(20)25-19/h6-11,16,19,25H,5,12H2,1-4H3
InChIKeyZHMUUYKMXJHJJF-UHFFFAOYSA-N
MW422.35 g/mol
LogP6.74
Rot. Bonds3

About [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate

[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate (PubChem CID 70107816) has the molecular formula C22H25Cl2NO3 and a molecular weight of 422.35 g/mol. Its IUPAC name is [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate.

Molecular Properties

Compound Name[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate
PubChem CID70107816
Molecular FormulaC22H25Cl2NO3
Molecular Weight422.35 g/mol
Exact Mass421.12
IUPAC Name[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate
SMILESCCOC(=O)OC1CC(c2ccc(C(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2N1
InChIInChI=1S/C22H25Cl2NO3/c1-5-27-21(26)28-19-12-16(13-6-8-14(9-7-13)22(2,3)4)20-17(24)10-15(23)11-18(20)25-19/h6-11,16,19,25H,5,12H2,1-4H3
InChIKeyZHMUUYKMXJHJJF-UHFFFAOYSA-N
XLogP6.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.35
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate 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 [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate?
The IUPAC name of [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate (CID 70107816) is [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate.
What is the SMILES notation for [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate?
The canonical SMILES for [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate is CCOC(=O)OC1CC(c2ccc(C(C)(C)C)cc2)c2c(Cl)cc(Cl)cc2N1.
What is the InChIKey of [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate?
The InChIKey is ZHMUUYKMXJHJJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2NO3/c1-5-27-21(26)28-19-12-16(13-6-8-14(9-7-13)22(2,3)4)20-17(24)10-15(23)11-18(20)25-19/h6-11,16,19,25H,5,12H2,1-4H3.
What are the key properties of [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate?
[4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate has a molecular weight of 422.35 g/mol, XLogP of 6.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-tert-butylphenyl)-5,7-dichloro-1,2,3,4-tetrahydroquinolin-2-yl] ethyl carbonate is sourced from PubChem (CID 70107816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).