4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline

C29H37NO4 — CID 70884284

IUPAC4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
SMILESCCCCOc1c(C(C)C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C29H37NO4/c1-4-5-15-32-29-25-11-6-7-12-26(25)30-27(28(29)21(2)3)20-34-24-10-8-9-23(18-24)33-19-22-13-16-31-17-14-22/h6-12,18,21-22H,4-5,13-17,19-20H2,1-3H3
InChIKeyFGKDNJWFYADJNM-UHFFFAOYSA-N
MW463.62 g/mol
LogP6.92
Rot. Bonds11

About 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline

4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline (PubChem CID 70884284) has the molecular formula C29H37NO4 and a molecular weight of 463.62 g/mol. Its IUPAC name is 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline.

Molecular Properties

Compound Name4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
PubChem CID70884284
Molecular FormulaC29H37NO4
Molecular Weight463.62 g/mol
Exact Mass463.27
IUPAC Name4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline
SMILESCCCCOc1c(C(C)C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccccc12
InChIInChI=1S/C29H37NO4/c1-4-5-15-32-29-25-11-6-7-12-26(25)30-27(28(29)21(2)3)20-34-24-10-8-9-23(18-24)33-19-22-13-16-31-17-14-22/h6-12,18,21-22H,4-5,13-17,19-20H2,1-3H3
InChIKeyFGKDNJWFYADJNM-UHFFFAOYSA-N
XLogP6.92
TPSA49.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.62
LogP ≤ 56.92
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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Frequently Asked Questions

What is the IUPAC name of 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline?
The IUPAC name of 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline (CID 70884284) is 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline.
What is the SMILES notation for 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline?
The canonical SMILES for 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline is CCCCOc1c(C(C)C)c(COc2cccc(OCC3CCOCC3)c2)nc2ccccc12.
What is the InChIKey of 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline?
The InChIKey is FGKDNJWFYADJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO4/c1-4-5-15-32-29-25-11-6-7-12-26(25)30-27(28(29)21(2)3)20-34-24-10-8-9-23(18-24)33-19-22-13-16-31-17-14-22/h6-12,18,21-22H,4-5,13-17,19-20H2,1-3H3.
What are the key properties of 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline?
4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline has a molecular weight of 463.62 g/mol, XLogP of 6.92, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-2-[[3-(oxan-4-ylmethoxy)phenoxy]methyl]-3-propan-2-ylquinoline is sourced from PubChem (CID 70884284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).