[4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate

C43H34F2O11 — CID 121338790

About [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate

[4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate (PubChem CID 121338790) has the molecular formula C43H34F2O11 and a molecular weight of 764.73 g/mol. Its IUPAC name is [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate.

Molecular Properties

• Compound Name: [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate
• PubChem CID: 121338790
• Molecular Formula: C43H34F2O11
• Molecular Weight: 764.73 g/mol
• Exact Mass: 764.21
• IUPAC Name: [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate
• SMILES: C=CC(=O)OCOc1ccc2cc(-c3ccc(-c4ccc(OC(=O)CCc5ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c5)cc4)c(F)c3F)ccc2c1
• InChI: InChI=1S/C43H34F2O11/c1-4-38(46)53-24-50-33-16-13-29-22-31(10-9-30(29)23-33)35-18-17-34(42(44)43(35)45)28-11-14-32(15-12-28)56-41(49)20-8-27-7-19-36(51-25-54-39(47)5-2)37(21-27)52-26-55-40(48)6-3/h4-7,9-19,21-23H,1-3,8,20,24-26H2
• InChIKey: GGPVPIHLRFPZDL-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 132.89 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	764.73
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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'}

Frequently Asked Questions

What is the IUPAC name of [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate?

The IUPAC name of [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate (CID 121338790) is [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate.

What is the SMILES notation for [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate?

The canonical SMILES for [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate is C=CC(=O)OCOc1ccc2cc(-c3ccc(-c4ccc(OC(=O)CCc5ccc(OCOC(=O)C=C)c(OCOC(=O)C=C)c5)cc4)c(F)c3F)ccc2c1.

What is the InChIKey of [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate?

The InChIKey is GGPVPIHLRFPZDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H34F2O11/c1-4-38(46)53-24-50-33-16-13-29-22-31(10-9-30(29)23-33)35-18-17-34(42(44)43(35)45)28-11-14-32(15-12-28)56-41(49)20-8-27-7-19-36(51-25-54-39(47)5-2)37(21-27)52-26-55-40(48)6-3/h4-7,9-19,21-23H,1-3,8,20,24-26H2.

What are the key properties of [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate?

[4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate has a molecular weight of 764.73 g/mol, XLogP of 8.19, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2,3-difluoro-4-[6-(prop-2-enoyloxymethoxy)naphthalen-2-yl]phenyl]phenyl] 3-[3,4-bis(prop-2-enoyloxymethoxy)phenyl]propanoate is sourced from PubChem (CID 121338790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).