[4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate

C40H33FO6 — CID 118605710

About [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate

[4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate (PubChem CID 118605710) has the molecular formula C40H33FO6 and a molecular weight of 628.70 g/mol. Its IUPAC name is [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate.

Molecular Properties

• Compound Name: [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate
• PubChem CID: 118605710
• Molecular Formula: C40H33FO6
• Molecular Weight: 628.70 g/mol
• Exact Mass: 628.23
• IUPAC Name: [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate
• SMILES: C=CC(=C)OCOc1ccc(C#Cc2c(CCCF)cc(-c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2OC(=O)C=C)cc1
• InChI: InChI=1S/C40H33FO6/c1-5-28(4)44-27-45-35-19-10-29(11-20-35)12-23-37-33(9-8-24-41)25-34(26-38(37)47-40(43)7-3)32-15-13-30(14-16-32)31-17-21-36(22-18-31)46-39(42)6-2/h5-7,10-11,13-22,25-26H,1-4,8-9,24,27H2
• InChIKey: AMUQMJUWZFMKEE-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.70
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate?

The IUPAC name of [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate (CID 118605710) is [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate.

What is the SMILES notation for [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate?

The canonical SMILES for [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate is C=CC(=C)OCOc1ccc(C#Cc2c(CCCF)cc(-c3ccc(-c4ccc(OC(=O)C=C)cc4)cc3)cc2OC(=O)C=C)cc1.

What is the InChIKey of [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate?

The InChIKey is AMUQMJUWZFMKEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H33FO6/c1-5-28(4)44-27-45-35-19-10-29(11-20-35)12-23-37-33(9-8-24-41)25-34(26-38(37)47-40(43)7-3)32-15-13-30(14-16-32)31-17-21-36(22-18-31)46-39(42)6-2/h5-7,10-11,13-22,25-26H,1-4,8-9,24,27H2.

What are the key properties of [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate?

[4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate has a molecular weight of 628.70 g/mol, XLogP of 8.56, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[4-[2-[4-(buta-1,3-dien-2-yloxymethoxy)phenyl]ethynyl]-3-(3-fluoropropyl)-5-prop-2-enoyloxyphenyl]phenyl]phenyl] prop-2-enoate is sourced from PubChem (CID 118605710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).