[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate

C38H25F3O9 — CID 118907389

IUPAC[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)c(OC=C(F)F)c3)c(F)c2)cc1OC(=O)C=C
InChIInChI=1S/C38H25F3O9/c1-5-35(42)47-29-15-11-23(18-32(29)49-37(44)7-3)22-9-13-26(28(39)17-22)24-10-14-27(31(19-24)46-21-34(40)41)25-12-16-30(48-36(43)6-2)33(20-25)50-38(45)8-4/h5-21H,1-4H2
InChIKeyIQMBEFFCWXDRDW-UHFFFAOYSA-N
MW682.60 g/mol
LogP8.31
Rot. Bonds13

About [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate

[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate (PubChem CID 118907389) has the molecular formula C38H25F3O9 and a molecular weight of 682.60 g/mol. Its IUPAC name is [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
PubChem CID118907389
Molecular FormulaC38H25F3O9
Molecular Weight682.60 g/mol
Exact Mass682.15
IUPAC Name[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate
SMILESC=CC(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)c(OC=C(F)F)c3)c(F)c2)cc1OC(=O)C=C
InChIInChI=1S/C38H25F3O9/c1-5-35(42)47-29-15-11-23(18-32(29)49-37(44)7-3)22-9-13-26(28(39)17-22)24-10-14-27(31(19-24)46-21-34(40)41)25-12-16-30(48-36(43)6-2)33(20-25)50-38(45)8-4/h5-21H,1-4H2
InChIKeyIQMBEFFCWXDRDW-UHFFFAOYSA-N
XLogP8.31
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.60
LogP ≤ 58.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate with MolForge

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Related Compounds

[2-fluoro-4-(2-fluoro-4-hydroxyphenyl)phenyl] prop-2-enoate
CID 121333283
[4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] prop-2-enoate
CID 67892187
[2-(2,2-difluoroethenoxy)-4-[4-[4-[3-(2,2-difluoroethenoxy)-4-methoxyphenyl]-2-fluorophenyl]phenyl]phenyl] 2-methylprop-2-enoate;ethane;2-methylprop-2-enal
CID 144737106
[4-[3-fluoro-4-(4-formyloxyphenyl)phenyl]phenyl] prop-2-enoate
CID 129143052
[2-fluoro-4-(3-fluoro-4-prop-2-enoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 122660275
[2-fluoro-4-(3-fluorophenyl)phenyl] prop-2-enoate
CID 135190575
[4-[2-fluoro-4-[3-(2-methylprop-2-enoyloxy)-4-prop-1-en-2-ylphenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 155372271
2-[4-(3-fluoro-4-prop-2-enoyloxyphenyl)-2-(2-prop-2-enoyloxyethoxy)phenoxy]ethyl prop-2-enoate
CID 90146916
[3-fluoro-4-(3-phosphanyl-4-prop-2-enoyloxyphenyl)phenyl] propanoate
CID 135190553
[4-(3-fluoro-4-methoxyphenyl)phenyl] prop-2-enoate
CID 126551737
[4-[4-(3-fluoro-4-methoxyphenyl)phenyl]phenyl] prop-2-enoate
CID 135163056
2-[3-fluoro-4-[4-[3-fluoro-4-(2-prop-2-enoyloxyethenoxy)phenyl]phenyl]phenoxy]ethenyl prop-2-enoate
CID 123254535

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?
The IUPAC name of [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate (CID 118907389) is [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate.
What is the SMILES notation for [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?
The canonical SMILES for [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate is C=CC(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC(=O)C=C)c(OC(=O)C=C)c4)c(OC=C(F)F)c3)c(F)c2)cc1OC(=O)C=C.
What is the InChIKey of [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?
The InChIKey is IQMBEFFCWXDRDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H25F3O9/c1-5-35(42)47-29-15-11-23(18-32(29)49-37(44)7-3)22-9-13-26(28(39)17-22)24-10-14-27(31(19-24)46-21-34(40)41)25-12-16-30(48-36(43)6-2)33(20-25)50-38(45)8-4/h5-21H,1-4H2.
What are the key properties of [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate?
[4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate has a molecular weight of 682.60 g/mol, XLogP of 8.31, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-(2,2-difluoroethenoxy)-4-[3,4-di(prop-2-enoyloxy)phenyl]phenyl]-3-fluorophenyl]-2-prop-2-enoyloxyphenyl] prop-2-enoate is sourced from PubChem (CID 118907389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).