[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

C31H29FO9 — CID 144772084

IUPAC[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c(OC)cc(-c3ccc(OC(C)=O)c(OC)c3)c(OC)c2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C31H29FO9/c1-16(2)30(34)40-23-12-10-20(14-25(23)41-31(35)17(3)4)27-26(37-7)15-21(29(38-8)28(27)32)19-9-11-22(39-18(5)33)24(13-19)36-6/h9-15H,1,3H2,2,4-8H3
InChIKeyCEBJPVCWBKAFOP-UHFFFAOYSA-N
MW564.56 g/mol
LogP6.07
Rot. Bonds10

About [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate

[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (PubChem CID 144772084) has the molecular formula C31H29FO9 and a molecular weight of 564.56 g/mol. Its IUPAC name is [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
PubChem CID144772084
Molecular FormulaC31H29FO9
Molecular Weight564.56 g/mol
Exact Mass564.18
IUPAC Name[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2c(OC)cc(-c3ccc(OC(C)=O)c(OC)c3)c(OC)c2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C31H29FO9/c1-16(2)30(34)40-23-12-10-20(14-25(23)41-31(35)17(3)4)27-26(37-7)15-21(29(38-8)28(27)32)19-9-11-22(39-18(5)33)24(13-19)36-6/h9-15H,1,3H2,2,4-8H3
InChIKeyCEBJPVCWBKAFOP-UHFFFAOYSA-N
XLogP6.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.56
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-fluoro-2,5-bis(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 118975640
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[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-[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-fluoro-4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 170072293
[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
[2-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-5-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-3-[(E)-2-methylbut-2-enoyl]oxyphenyl]phenyl] (E)-2-methylbut-2-enoate
CID 118907394
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[2-[2,6-difluoro-4-[3-methoxy-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]ethoxy]-3-fluorophenyl] 2-methylprop-2-enoate
CID 138636445
[4-(3-methoxy-4-propanoyloxyphenyl)phenyl] 2-methylprop-2-enoate
CID 139527455

Frequently Asked Questions

What is the IUPAC name of [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate (CID 144772084) is [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2c(OC)cc(-c3ccc(OC(C)=O)c(OC)c3)c(OC)c2F)cc1OC(=O)C(=C)C.
What is the InChIKey of [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
The InChIKey is CEBJPVCWBKAFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29FO9/c1-16(2)30(34)40-23-12-10-20(14-25(23)41-31(35)17(3)4)27-26(37-7)15-21(29(38-8)28(27)32)19-9-11-22(39-18(5)33)24(13-19)36-6/h9-15H,1,3H2,2,4-8H3.
What are the key properties of [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate?
[4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate has a molecular weight of 564.56 g/mol, XLogP of 6.07, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(4-acetyloxy-3-methoxyphenyl)-2-fluoro-3,6-dimethoxyphenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 144772084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).