1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline

C22H28ClNO — CID 21498622

IUPAC1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
SMILESCc1cc(OCCN2c3ccccc3C(C)CC2(C)C)cc(C)c1Cl
InChIInChI=1S/C22H28ClNO/c1-15-12-18(13-16(2)21(15)23)25-11-10-24-20-9-7-6-8-19(20)17(3)14-22(24,4)5/h6-9,12-13,17H,10-11,14H2,1-5H3
InChIKeyAHALSWBRZOLDJD-UHFFFAOYSA-N
MW357.93 g/mol
LogP6.13
Rot. Bonds4

About 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline

1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline (PubChem CID 21498622) has the molecular formula C22H28ClNO and a molecular weight of 357.93 g/mol. Its IUPAC name is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline.

Molecular Properties

Compound Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
PubChem CID21498622
Molecular FormulaC22H28ClNO
Molecular Weight357.93 g/mol
Exact Mass357.19
IUPAC Name1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
SMILESCc1cc(OCCN2c3ccccc3C(C)CC2(C)C)cc(C)c1Cl
InChIInChI=1S/C22H28ClNO/c1-15-12-18(13-16(2)21(15)23)25-11-10-24-20-9-7-6-8-19(20)17(3)14-22(24,4)5/h6-9,12-13,17H,10-11,14H2,1-5H3
InChIKeyAHALSWBRZOLDJD-UHFFFAOYSA-N
XLogP6.13
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.93
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The IUPAC name of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline (CID 21498622) is 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline.
What is the SMILES notation for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The canonical SMILES for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline is Cc1cc(OCCN2c3ccccc3C(C)CC2(C)C)cc(C)c1Cl.
What is the InChIKey of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The InChIKey is AHALSWBRZOLDJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClNO/c1-15-12-18(13-16(2)21(15)23)25-11-10-24-20-9-7-6-8-19(20)17(3)14-22(24,4)5/h6-9,12-13,17H,10-11,14H2,1-5H3.
What are the key properties of 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline has a molecular weight of 357.93 g/mol, XLogP of 6.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-chloro-3,5-dimethylphenoxy)ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline is sourced from PubChem (CID 21498622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).