1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline

C21H26ClNO — CID 21407659

IUPAC1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
SMILESCC1CC(C)(C)N(CCOCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H26ClNO/c1-16-14-21(2,3)23(20-7-5-4-6-19(16)20)12-13-24-15-17-8-10-18(22)11-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeySASWYXUKLFVAPF-UHFFFAOYSA-N
MW343.90 g/mol
LogP5.65
Rot. Bonds5

About 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline

1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline (PubChem CID 21407659) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline.

Molecular Properties

Compound Name1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
PubChem CID21407659
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline
SMILESCC1CC(C)(C)N(CCOCc2ccc(Cl)cc2)c2ccccc21
InChIInChI=1S/C21H26ClNO/c1-16-14-21(2,3)23(20-7-5-4-6-19(16)20)12-13-24-15-17-8-10-18(22)11-9-17/h4-11,16H,12-15H2,1-3H3
InChIKeySASWYXUKLFVAPF-UHFFFAOYSA-N
XLogP5.65
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The IUPAC name of 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline (CID 21407659) is 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline.
What is the SMILES notation for 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The canonical SMILES for 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline is CC1CC(C)(C)N(CCOCc2ccc(Cl)cc2)c2ccccc21.
What is the InChIKey of 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
The InChIKey is SASWYXUKLFVAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClNO/c1-16-14-21(2,3)23(20-7-5-4-6-19(16)20)12-13-24-15-17-8-10-18(22)11-9-17/h4-11,16H,12-15H2,1-3H3.
What are the key properties of 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline?
1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline has a molecular weight of 343.90 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-chlorophenyl)methoxy]ethyl]-2,2,4-trimethyl-3,4-dihydroquinoline is sourced from PubChem (CID 21407659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).