[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

C39H35F5O6 — CID 144737106

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC)c(OC=C(F)F)c4)cc3F)cc2)cc1OC=C(F)F.C=C(C)C=O.CC
InChIInChI=1S/C33H23F5O5.C4H6O.C2H6/c1-19(2)33(39)43-28-13-10-23(15-30(28)42-18-32(37)38)20-4-6-21(7-5-20)25-11-8-22(14-26(25)34)24-9-12-27(40-3)29(16-24)41-17-31(35)36;1-4(2)3-5;1-2/h4-18H,1H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyQZINXMPZFKPDNU-UHFFFAOYSA-N
MW694.69 g/mol
LogP11.34
Rot. Bonds11

About [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

[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 (PubChem CID 144737106) has the molecular formula C39H35F5O6 and a molecular weight of 694.69 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID144737106
Molecular FormulaC39H35F5O6
Molecular Weight694.69 g/mol
Exact Mass694.24
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC)c(OC=C(F)F)c4)cc3F)cc2)cc1OC=C(F)F.C=C(C)C=O.CC
InChIInChI=1S/C33H23F5O5.C4H6O.C2H6/c1-19(2)33(39)43-28-13-10-23(15-30(28)42-18-32(37)38)20-4-6-21(7-5-20)25-11-8-22(14-26(25)34)24-9-12-27(40-3)29(16-24)41-17-31(35)36;1-4(2)3-5;1-2/h4-18H,1H2,2-3H3;3H,1H2,2H3;1-2H3
InChIKeyQZINXMPZFKPDNU-UHFFFAOYSA-N
XLogP11.34
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.69
LogP ≤ 511.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [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 with MolForge

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Related Compounds

[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
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[3-fluoro-4-(3-formyloxyphenyl)phenyl]-2-formyloxyphenyl] 2-methylprop-2-enoate
CID 138567404
[4-[3-fluoro-4-[4-(3-methyl-2-oxobut-3-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-methoxyphenyl] 2-methylprop-2-enoate
CID 170075434
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 130281039
[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
[4-[2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluorophenyl]ethenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123707280
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-(3,4-dimethoxyphenyl)-3-phosphanylphenyl] 2-methylprop-2-enoate;2-methylprop-2-enal
CID 145389550
2-[4-[2-fluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate;2-[4-[4-[2-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 169258521
[4-[2-fluoro-4-(4-hydroxyphenyl)phenyl]phenyl] 2-methylprop-2-enoate
CID 139541987

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(-c4ccc(OC)c(OC=C(F)F)c4)cc3F)cc2)cc1OC=C(F)F.C=C(C)C=O.CC.
What is the InChIKey of [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?
The InChIKey is QZINXMPZFKPDNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23F5O5.C4H6O.C2H6/c1-19(2)33(39)43-28-13-10-23(15-30(28)42-18-32(37)38)20-4-6-21(7-5-20)25-11-8-22(14-26(25)34)24-9-12-27(40-3)29(16-24)41-17-31(35)36;1-4(2)3-5;1-2/h4-18H,1H2,2-3H3;3H,1H2,2H3;1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 694.69 g/mol, XLogP of 11.34, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 144737106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).