4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline

C22H23ClFNO — CID 158009232

IUPAC4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
SMILESCC(C)CC(C)COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl
InChIInChI=1S/C22H23ClFNO/c1-14(2)10-15(3)13-26-22-19(23)11-16(12-20(22)24)17-8-9-25-21-7-5-4-6-18(17)21/h4-9,11-12,14-15H,10,13H2,1-3H3
InChIKeyFERGXMVYRJKAOJ-UHFFFAOYSA-N
MW371.88 g/mol
LogP6.76
Rot. Bonds6

About 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline

4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline (PubChem CID 158009232) has the molecular formula C22H23ClFNO and a molecular weight of 371.88 g/mol. Its IUPAC name is 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline.

Molecular Properties

Compound Name4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
PubChem CID158009232
Molecular FormulaC22H23ClFNO
Molecular Weight371.88 g/mol
Exact Mass371.15
IUPAC Name4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline
SMILESCC(C)CC(C)COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl
InChIInChI=1S/C22H23ClFNO/c1-14(2)10-15(3)13-26-22-19(23)11-16(12-20(22)24)17-8-9-25-21-7-5-4-6-18(17)21/h4-9,11-12,14-15H,10,13H2,1-3H3
InChIKeyFERGXMVYRJKAOJ-UHFFFAOYSA-N
XLogP6.76
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.88
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

benzyl-[(4S)-5-(2-chloro-6-fluoro-4-quinolin-4-ylphenoxy)-2,4-dimethylpentan-2-yl]carbamic acid
CID 135282435
4-[4-chloro-5-[(2S)-2,4-dimethylpentoxy]-2-pyridinyl]quinoline
CID 151386101
4-[6-chloro-5-[(2R)-2,4-dimethylpentoxy]-2-pyridinyl]quinoline
CID 118429692
4-[3-chloro-4-(2,4-dimethylpentoxy)phenyl]-1H-pyrazolo[3,4-b]pyridine
CID 145286186
6-chloro-4-[5-[(2S)-2,4-dimethylpentoxy]-4-methyl-2-pyridinyl]quinoline
CID 157136865
4-[4-[(2R)-2,4-dimethylpentoxy]-3-fluorophenyl]-1-methylpyrazolo[3,4-b]pyridine
CID 145286257
4-[4-chloro-5-(2,4-dimethylpentoxy)-2-pyridinyl]-7-(trifluoromethyl)quinoline
CID 144939963
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-1H-pyrazolo[3,4-b]pyridine;methanamine
CID 145286303
4-[4-(2,4-dimethylpentoxy)-3-fluorophenyl]-2-fluoropyridine
CID 163987326
7-[[3-(difluoromethyl)-5-quinolin-4-yl-2-pyridinyl]oxy]-4,6,6-trimethylheptan-1-amine
CID 163791404
4-(3-fluorophenyl)quinoline
CID 141309372
4-[5-(2,4-dimethylpentoxy)-4-methyl-2-pyridinyl]-6-fluoroquinoline
CID 144940024

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline?
The IUPAC name of 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline (CID 158009232) is 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline.
What is the SMILES notation for 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline?
The canonical SMILES for 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline is CC(C)CC(C)COc1c(F)cc(-c2ccnc3ccccc23)cc1Cl.
What is the InChIKey of 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline?
The InChIKey is FERGXMVYRJKAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO/c1-14(2)10-15(3)13-26-22-19(23)11-16(12-20(22)24)17-8-9-25-21-7-5-4-6-18(17)21/h4-9,11-12,14-15H,10,13H2,1-3H3.
What are the key properties of 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline?
4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline has a molecular weight of 371.88 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-(2,4-dimethylpentoxy)-5-fluorophenyl]quinoline is sourced from PubChem (CID 158009232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).