[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

C33H29FO6 — CID 155372271

IUPAC[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C(=C)C)c(OC(=O)C(=C)C)c3)cc2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C33H29FO6/c1-18(2)25-12-9-23(16-29(25)39-32(36)20(5)6)22-10-13-26(27(34)15-22)24-11-14-28(38-31(35)19(3)4)30(17-24)40-33(37)21(7)8/h9-17H,1,3,5,7H2,2,4,6,8H3
InChIKeyBWCPEULKQKQVGI-UHFFFAOYSA-N
MW540.59 g/mol
LogP7.64
Rot. Bonds9

About [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

[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 (PubChem CID 155372271) has the molecular formula C33H29FO6 and a molecular weight of 540.59 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID155372271
Molecular FormulaC33H29FO6
Molecular Weight540.59 g/mol
Exact Mass540.19
IUPAC Name[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
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C(=C)C)c(OC(=O)C(=C)C)c3)cc2F)cc1OC(=O)C(=C)C
InChIInChI=1S/C33H29FO6/c1-18(2)25-12-9-23(16-29(25)39-32(36)20(5)6)22-10-13-26(27(34)15-22)24-11-14-28(38-31(35)19(3)4)30(17-24)40-33(37)21(7)8/h9-17H,1,3,5,7H2,2,4,6,8H3
InChIKeyBWCPEULKQKQVGI-UHFFFAOYSA-N
XLogP7.64
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.59
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[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
[4-[2-fluoro-4-(4-prop-1-ynylphenyl)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 130281039
[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-fluoro-4-(2-fluoro-4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 129059905
[4-[3-fluoro-4-[3-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 126748286
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]-2-prop-1-en-2-ylphenyl] 2-methylprop-2-enoate
CID 148983467
[4-[3-fluoro-4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methoxyphenyl] 2-methylprop-2-enoate
CID 168727554
[4-[3-fluoro-4-[4-(2-methylprop-2-enoxy)-3-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 170075417
[4-[4-methoxy-3-(2-methylprop-2-enoyloxy)phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 138462468
[2-fluoro-4-(3-fluoro-4-methoxyphenyl)phenyl] 2-methylprop-2-enoate
CID 129142995
[4-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2,3-difluorophenyl]phenyl] 2-methylprop-2-enoate
CID 130280856
[4-[3-fluoro-4-(3-formyloxyphenyl)phenyl]-2-formyloxyphenyl] 2-methylprop-2-enoate
CID 138567404

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(C(=C)C)c(OC(=O)C(=C)C)c3)cc2F)cc1OC(=O)C(=C)C.
What is the InChIKey of [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?
The InChIKey is BWCPEULKQKQVGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29FO6/c1-18(2)25-12-9-23(16-29(25)39-32(36)20(5)6)22-10-13-26(27(34)15-22)24-11-14-28(38-31(35)19(3)4)30(17-24)40-33(37)21(7)8/h9-17H,1,3,5,7H2,2,4,6,8H3.
What are the key properties of [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?
[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 has a molecular weight of 540.59 g/mol, XLogP of 7.64, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 155372271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).