methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate

C34H44O7 — CID 67592058

About methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate

methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate (PubChem CID 67592058) has the molecular formula C34H44O7 and a molecular weight of 564.72 g/mol. Its IUPAC name is methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate.

Molecular Properties

• Compound Name: methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate
• PubChem CID: 67592058
• Molecular Formula: C34H44O7
• Molecular Weight: 564.72 g/mol
• Exact Mass: 564.31
• IUPAC Name: methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate
• SMILES: C=CCc1c(OCCCCCCc2ccccc2CC(OCCCC(=O)OC)C(=O)OC)ccc2c1CCCC2=O
• InChI: InChI=1S/C34H44O7/c1-4-13-29-27-17-11-18-30(35)28(27)20-21-31(29)40-22-10-6-5-7-14-25-15-8-9-16-26(25)24-32(34(37)39-3)41-23-12-19-33(36)38-2/h4,8-9,15-16,20-21,32H,1,5-7,10-14,17-19,22-24H2,2-3H3
• InChIKey: VRLGITLFRNYWDB-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 88.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.72
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate?

The IUPAC name of methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate (CID 67592058) is methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate.

What is the SMILES notation for methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate?

The canonical SMILES for methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate is C=CCc1c(OCCCCCCc2ccccc2CC(OCCCC(=O)OC)C(=O)OC)ccc2c1CCCC2=O.

What is the InChIKey of methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate?

The InChIKey is VRLGITLFRNYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44O7/c1-4-13-29-27-17-11-18-30(35)28(27)20-21-31(29)40-22-10-6-5-7-14-25-15-8-9-16-26(25)24-32(34(37)39-3)41-23-12-19-33(36)38-2/h4,8-9,15-16,20-21,32H,1,5-7,10-14,17-19,22-24H2,2-3H3.

What are the key properties of methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate?

methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate has a molecular weight of 564.72 g/mol, XLogP of 6.17, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[1-methoxy-1-oxo-3-[2-[6-[(5-oxo-1-prop-2-enyl-7,8-dihydro-6H-naphthalen-2-yl)oxy]hexyl]phenyl]propan-2-yl]oxybutanoate is sourced from PubChem (CID 67592058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).