2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate

C21H24ClNO2 — CID 21407640

IUPAC2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate
SMILESCC1CC(C)(C)N(CCOC(=O)c2ccccc2)c2cccc(Cl)c21
InChIInChI=1S/C21H24ClNO2/c1-15-14-21(2,3)23(18-11-7-10-17(22)19(15)18)12-13-25-20(24)16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3
InChIKeyZMJNTRCZPGUTCT-UHFFFAOYSA-N
MW357.88 g/mol
LogP5.29
Rot. Bonds4

About 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate

2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate (PubChem CID 21407640) has the molecular formula C21H24ClNO2 and a molecular weight of 357.88 g/mol. Its IUPAC name is 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate.

Molecular Properties

Compound Name2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate
PubChem CID21407640
Molecular FormulaC21H24ClNO2
Molecular Weight357.88 g/mol
Exact Mass357.15
IUPAC Name2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate
SMILESCC1CC(C)(C)N(CCOC(=O)c2ccccc2)c2cccc(Cl)c21
InChIInChI=1S/C21H24ClNO2/c1-15-14-21(2,3)23(18-11-7-10-17(22)19(15)18)12-13-25-20(24)16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3
InChIKeyZMJNTRCZPGUTCT-UHFFFAOYSA-N
XLogP5.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.88
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate?
The IUPAC name of 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate (CID 21407640) is 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate.
What is the SMILES notation for 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate?
The canonical SMILES for 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate is CC1CC(C)(C)N(CCOC(=O)c2ccccc2)c2cccc(Cl)c21.
What is the InChIKey of 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate?
The InChIKey is ZMJNTRCZPGUTCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO2/c1-15-14-21(2,3)23(18-11-7-10-17(22)19(15)18)12-13-25-20(24)16-8-5-4-6-9-16/h4-11,15H,12-14H2,1-3H3.
What are the key properties of 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate?
2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate has a molecular weight of 357.88 g/mol, XLogP of 5.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2,2,4-trimethyl-3,4-dihydroquinolin-1-yl)ethyl benzoate is sourced from PubChem (CID 21407640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).