[4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

C45H46O7 — CID 157339162

About [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate

[4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (PubChem CID 157339162) has the molecular formula C45H46O7 and a molecular weight of 698.86 g/mol. Its IUPAC name is [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.

Molecular Properties

• Compound Name: [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
• PubChem CID: 157339162
• Molecular Formula: C45H46O7
• Molecular Weight: 698.86 g/mol
• Exact Mass: 698.32
• IUPAC Name: [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate
• SMILES: COc1ccc(/C=C/C(=O)OCOc2ccc(C#Cc3ccc(C#Cc4ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc4)cc3C)cc2)cc1
• InChI: InChI=1S/C45H46O7/c1-32(2)29-45(6,33(3)4)44(47)52-31-50-42-23-14-35(15-24-42)8-9-38-11-20-39(34(5)28-38)19-10-36-16-25-41(26-17-36)49-30-51-43(46)27-18-37-12-21-40(48-7)22-13-37/h11-18,20-28,32-33H,29-31H2,1-7H3/b27-18+
• InChIKey: DWMCRPPUDKEGKF-OVVQPSECSA-N
• XLogP: 8.98
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.86
LogP ≤ 5	8.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The IUPAC name of [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate (CID 157339162) is [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate.

What is the SMILES notation for [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The canonical SMILES for [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is COc1ccc(/C=C/C(=O)OCOc2ccc(C#Cc3ccc(C#Cc4ccc(OCOC(=O)C(C)(CC(C)C)C(C)C)cc4)cc3C)cc2)cc1.

What is the InChIKey of [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

The InChIKey is DWMCRPPUDKEGKF-OVVQPSECSA-N. The full InChI is InChI=1S/C45H46O7/c1-32(2)29-45(6,33(3)4)44(47)52-31-50-42-23-14-35(15-24-42)8-9-38-11-20-39(34(5)28-38)19-10-36-16-25-41(26-17-36)49-30-51-43(46)27-18-37-12-21-40(48-7)22-13-37/h11-18,20-28,32-33H,29-31H2,1-7H3/b27-18+.

What are the key properties of [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate?

[4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate has a molecular weight of 698.86 g/mol, XLogP of 8.98, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[4-[2-[4-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxymethoxy]phenyl]ethynyl]-3-methylphenyl]ethynyl]phenoxy]methyl 2,4-dimethyl-2-propan-2-ylpentanoate is sourced from PubChem (CID 157339162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).