ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline

C31H43NO4 — CID 142258779

About ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline

ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline (PubChem CID 142258779) has the molecular formula C31H43NO4 and a molecular weight of 493.69 g/mol. Its IUPAC name is ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline.

Molecular Properties

• Compound Name: ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline
• PubChem CID: 142258779
• Molecular Formula: C31H43NO4
• Molecular Weight: 493.69 g/mol
• Exact Mass: 493.32
• IUPAC Name: ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline
• SMILES: CC.COC[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1COCOC(C)(C)C
• InChI: InChI=1S/C29H37NO4.C2H6/c1-21-14-23(26-8-6-7-9-27(26)30-21)17-33-25-12-10-22(11-13-25)15-29(19-31-5)16-24(29)18-32-20-34-28(2,3)4;1-2/h6-14,24H,15-20H2,1-5H3;1-2H3/t24-,29-;/m1./s1
• InChIKey: BFUFVXGDXKAFIZ-VOPILSCNSA-N
• XLogP: 7.13
• TPSA: 49.81 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.69
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline?

The IUPAC name of ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline (CID 142258779) is ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline.

What is the SMILES notation for ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline?

The canonical SMILES for ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline is CC.COC[C@@]1(Cc2ccc(OCc3cc(C)nc4ccccc34)cc2)C[C@@H]1COCOC(C)(C)C.

What is the InChIKey of ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline?

The InChIKey is BFUFVXGDXKAFIZ-VOPILSCNSA-N. The full InChI is InChI=1S/C29H37NO4.C2H6/c1-21-14-23(26-8-6-7-9-27(26)30-21)17-33-25-12-10-22(11-13-25)15-29(19-31-5)16-24(29)18-32-20-34-28(2,3)4;1-2/h6-14,24H,15-20H2,1-5H3;1-2H3/t24-,29-;/m1./s1.

What are the key properties of ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline?

ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline has a molecular weight of 493.69 g/mol, XLogP of 7.13, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[4-[[(1R,2S)-1-(methoxymethyl)-2-[(2-methylpropan-2-yl)oxymethoxymethyl]cyclopropyl]methyl]phenoxy]methyl]-2-methylquinoline is sourced from PubChem (CID 142258779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).