3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane

C34H51ClO6 — CID 118457822

About 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane

3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane (PubChem CID 118457822) has the molecular formula C34H51ClO6 and a molecular weight of 591.23 g/mol. Its IUPAC name is 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane.

Molecular Properties

• Compound Name: 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
• PubChem CID: 118457822
• Molecular Formula: C34H51ClO6
• Molecular Weight: 591.23 g/mol
• Exact Mass: 590.34
• IUPAC Name: 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane
• SMILES: CCCCOC1C(C)OC(OC)(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(OCCCC)C1OCCCC
• InChI: InChI=1S/C34H51ClO6/c1-7-11-20-38-31-25(5)41-34(36-6,33(40-22-13-9-3)32(31)39-21-12-8-2)28-16-19-30(35)27(24-28)23-26-14-17-29(18-15-26)37-10-4/h14-19,24-25,31-33H,7-13,20-23H2,1-6H3
• InChIKey: MSDDSVTVQCTHBL-UHFFFAOYSA-N
• XLogP: 8.10
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.23
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane?

The IUPAC name of 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane (CID 118457822) is 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane.

What is the SMILES notation for 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane?

The canonical SMILES for 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane is CCCCOC1C(C)OC(OC)(c2ccc(Cl)c(Cc3ccc(OCC)cc3)c2)C(OCCCC)C1OCCCC.

What is the InChIKey of 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane?

The InChIKey is MSDDSVTVQCTHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H51ClO6/c1-7-11-20-38-31-25(5)41-34(36-6,33(40-22-13-9-3)32(31)39-21-12-8-2)28-16-19-30(35)27(24-28)23-26-14-17-29(18-15-26)37-10-4/h14-19,24-25,31-33H,7-13,20-23H2,1-6H3.

What are the key properties of 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane?

3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane has a molecular weight of 591.23 g/mol, XLogP of 8.10, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4,5-tributoxy-2-[4-chloro-3-[(4-ethoxyphenyl)methyl]phenyl]-2-methoxy-6-methyloxane is sourced from PubChem (CID 118457822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).