4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline

C27H33NO4 — CID 176645125

IUPAC4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline
SMILESCCCCOc1cc(OCC2CCCCO2)nc2cc(-c3ccc(OCC)cc3)ccc12
InChIInChI=1S/C27H33NO4/c1-3-5-15-31-26-18-27(32-19-23-8-6-7-16-30-23)28-25-17-21(11-14-24(25)26)20-9-12-22(13-10-20)29-4-2/h9-14,17-18,23H,3-8,15-16,19H2,1-2H3
InChIKeyWBOYMRYTSFICDN-UHFFFAOYSA-N
MW435.56 g/mol
LogP6.43
Rot. Bonds10

About 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline

4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline (PubChem CID 176645125) has the molecular formula C27H33NO4 and a molecular weight of 435.56 g/mol. Its IUPAC name is 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline.

Molecular Properties

Compound Name4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline
PubChem CID176645125
Molecular FormulaC27H33NO4
Molecular Weight435.56 g/mol
Exact Mass435.24
IUPAC Name4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline
SMILESCCCCOc1cc(OCC2CCCCO2)nc2cc(-c3ccc(OCC)cc3)ccc12
InChIInChI=1S/C27H33NO4/c1-3-5-15-31-26-18-27(32-19-23-8-6-7-16-30-23)28-25-17-21(11-14-24(25)26)20-9-12-22(13-10-20)29-4-2/h9-14,17-18,23H,3-8,15-16,19H2,1-2H3
InChIKeyWBOYMRYTSFICDN-UHFFFAOYSA-N
XLogP6.43
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.56
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-hexoxy-2-(oxan-2-ylmethoxy)-1H-quinolin-4-one
CID 166529801
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
2-(oxan-2-ylmethoxy)-7-(4-propylphenyl)-1H-quinolin-4-one
CID 166530031
2-ethoxy-6-[[(2S)-oxolan-2-yl]methoxy]quinazoline
CID 91462378
6-(oxan-2-ylmethoxy)pyridine-2,3-diamine
CID 79827597
4,6-dimethyl-2-[4-(oxan-2-ylmethoxy)phenyl]sulfanylpyrimidine
CID 3327394
5-[4-[4-(oxan-2-ylmethoxy)phenoxy]phenyl]-1H-pyrazole
CID 90314902
6-(oxan-2-ylmethoxy)-N-propylpyridin-2-amine
CID 80859693
3-methyl-6-(oxan-2-ylmethoxy)-4-phenylmethoxy-2-[2-(4-propylphenyl)ethyl]pyridine
CID 166529965
3-chloro-6-(oxan-2-ylmethoxy)pyridazine
CID 24688626
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
N-[[4-(oxolan-2-ylmethoxy)phenyl]methyl]butan-1-amine
CID 54797389

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline?
The IUPAC name of 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline (CID 176645125) is 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline.
What is the SMILES notation for 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline?
The canonical SMILES for 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline is CCCCOc1cc(OCC2CCCCO2)nc2cc(-c3ccc(OCC)cc3)ccc12.
What is the InChIKey of 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline?
The InChIKey is WBOYMRYTSFICDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO4/c1-3-5-15-31-26-18-27(32-19-23-8-6-7-16-30-23)28-25-17-21(11-14-24(25)26)20-9-12-22(13-10-20)29-4-2/h9-14,17-18,23H,3-8,15-16,19H2,1-2H3.
What are the key properties of 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline?
4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline has a molecular weight of 435.56 g/mol, XLogP of 6.43, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-7-(4-ethoxyphenyl)-2-(oxan-2-ylmethoxy)quinoline is sourced from PubChem (CID 176645125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).