3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline

C26H33NO3 — CID 59526885

IUPAC3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline
SMILESCc1c(COCCCCOC(C)(C)C)nc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C26H33NO3/c1-20-24(19-28-16-10-11-17-30-26(2,3)4)27-23-15-9-8-14-22(23)25(20)29-18-21-12-6-5-7-13-21/h5-9,12-15H,10-11,16-19H2,1-4H3
InChIKeySAXDJZKIGPOTSZ-UHFFFAOYSA-N
MW407.55 g/mol
LogP6.23
Rot. Bonds10

About 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline

3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline (PubChem CID 59526885) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline.

Molecular Properties

Compound Name3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline
PubChem CID59526885
Molecular FormulaC26H33NO3
Molecular Weight407.55 g/mol
Exact Mass407.25
IUPAC Name3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline
SMILESCc1c(COCCCCOC(C)(C)C)nc2ccccc2c1OCc1ccccc1
InChIInChI=1S/C26H33NO3/c1-20-24(19-28-16-10-11-17-30-26(2,3)4)27-23-15-9-8-14-22(23)25(20)29-18-21-12-6-5-7-13-21/h5-9,12-15H,10-11,16-19H2,1-4H3
InChIKeySAXDJZKIGPOTSZ-UHFFFAOYSA-N
XLogP6.23
TPSA40.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.55
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline with MolForge

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Related Compounds

2-(heptoxymethyl)-3-methyl-4-phenylmethoxyquinoline
CID 59527122
4-butoxy-2-(3-butoxypropoxymethyl)-3-methylquinoline
CID 70884224
(3-methyl-4-phenylmethoxyquinolin-2-yl)methanol
CID 68508380
3-methyl-4-phenylmethoxy-2-(pyridin-2-yloxymethyl)quinoline
CID 59527387
2-methyl-5-[3-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]phenoxy]pentan-2-ol
CID 59527442
N-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methyl]-1-phenylmethanamine
CID 59526922
2-[[1-(cyclopropyloxymethyl)cyclopropyl]methoxymethyl]-3-methyl-4-phenylmethoxyquinoline
CID 59526978
2-[[4-(3-methoxy-3-methylbutoxy)-2-pyridinyl]oxymethyl]-3-methyl-4-phenylmethoxyquinoline
CID 59526863
3-methyl-2-[[5-[2-(oxan-4-yl)ethoxy]-3-pyridinyl]oxymethyl]-4-phenylmethoxyquinoline
CID 59526991
4-[4-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methylamino]butyl]phenol
CID 143781927
1-[2-[3-[(3-methyl-4-phenylmethoxyquinolin-2-yl)methoxy]phenoxy]ethyl]cyclobutan-1-ol
CID 59527448
(3-methyl-4-phenylmethoxyquinolin-2-yl)methyl morpholine-4-carboxylate
CID 59527580

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline?
The IUPAC name of 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline (CID 59526885) is 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline.
What is the SMILES notation for 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline?
The canonical SMILES for 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline is Cc1c(COCCCCOC(C)(C)C)nc2ccccc2c1OCc1ccccc1.
What is the InChIKey of 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline?
The InChIKey is SAXDJZKIGPOTSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33NO3/c1-20-24(19-28-16-10-11-17-30-26(2,3)4)27-23-15-9-8-14-22(23)25(20)29-18-21-12-6-5-7-13-21/h5-9,12-15H,10-11,16-19H2,1-4H3.
What are the key properties of 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline?
3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline has a molecular weight of 407.55 g/mol, XLogP of 6.23, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[4-[(2-methylpropan-2-yl)oxy]butoxymethyl]-4-phenylmethoxyquinoline is sourced from PubChem (CID 59526885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).