[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

C38H31FO4 — CID 123579175

IUPAC[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccc(C=Cc3ccc(C=Cc4ccc(OC(=O)C(=C)C)cc4)cc3F)cc2)cc1
InChIInChI=1S/C38H31FO4/c1-26(2)37(40)42-34-21-15-30(16-22-34)10-7-28-5-8-29(9-6-28)13-19-33-20-14-32(25-36(33)39)12-11-31-17-23-35(24-18-31)43-38(41)27(3)4/h5-25H,1,3H2,2,4H3
InChIKeyWTFHFTBGBJGLPD-UHFFFAOYSA-N
MW570.66 g/mol
LogP9.30
Rot. Bonds10

About [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate

[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (PubChem CID 123579175) has the molecular formula C38H31FO4 and a molecular weight of 570.66 g/mol. Its IUPAC name is [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
PubChem CID123579175
Molecular FormulaC38H31FO4
Molecular Weight570.66 g/mol
Exact Mass570.22
IUPAC Name[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(C=Cc2ccc(C=Cc3ccc(C=Cc4ccc(OC(=O)C(=C)C)cc4)cc3F)cc2)cc1
InChIInChI=1S/C38H31FO4/c1-26(2)37(40)42-34-21-15-30(16-22-34)10-7-28-5-8-29(9-6-28)13-19-33-20-14-32(25-36(33)39)12-11-31-17-23-35(24-18-31)43-38(41)27(3)4/h5-25H,1,3H2,2,4H3
InChIKeyWTFHFTBGBJGLPD-UHFFFAOYSA-N
XLogP9.30
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 59.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[(E)-2-[3-fluoro-4-[(E)-2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylpropanoate
CID 138525541
[3-[2-[2-fluoro-4-[2-[2-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123770699
[4-(2-phenylethenyl)phenyl] 2-methylprop-2-enoate
CID 54432121
[4-[2-[4-[2-(4-prop-2-enoyloxyphenyl)ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123246241
[4-[2-[4-[2-[3-(2-methylprop-2-enoyloxy)phenyl]ethenyl]-3-(trifluoromethyl)phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 123826970
[4-[(E)-3-[4-(2-methylprop-2-enoyloxy)phenoxy]-3-oxoprop-1-enyl]phenyl] 2-methylprop-2-enoate
CID 118657767
[4-[2-[4-[4-[2,4-bis(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]ethenyl]-3-(2-methylprop-2-enoyloxy)phenyl] 2-methylprop-2-enoate
CID 123832277
[4-[(E)-2-[5-methyl-2-(2-methylprop-2-enoyloxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118975635
[4-[4-[(E)-2-[4-[3,4-bis(2-methylprop-2-enoyloxy)phenyl]-2-fluorophenyl]ethenyl]phenyl]-2-(2-methylprop-2-enoyloxy)phenyl] 2-methylpropanoate
CID 130280784
[4-(2-quinolin-4-ylethenyl)phenyl] 2-methylprop-2-enoate
CID 67642665
[4-[2-[3-fluoro-4-[2-[2-(2-methylprop-2-enoyloxymethyl)phenyl]ethenyl]phenyl]ethenyl]phenyl]methyl 2-methylprop-2-enoate
CID 123598603
[4-[(E)-2-[2,5-bis(2,2-difluoroethenoxy)-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate
CID 118907439

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate (CID 123579175) is [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(C=Cc2ccc(C=Cc3ccc(C=Cc4ccc(OC(=O)C(=C)C)cc4)cc3F)cc2)cc1.
What is the InChIKey of [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
The InChIKey is WTFHFTBGBJGLPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31FO4/c1-26(2)37(40)42-34-21-15-30(16-22-34)10-7-28-5-8-29(9-6-28)13-19-33-20-14-32(25-36(33)39)12-11-31-17-23-35(24-18-31)43-38(41)27(3)4/h5-25H,1,3H2,2,4H3.
What are the key properties of [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate?
[4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate has a molecular weight of 570.66 g/mol, XLogP of 9.30, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[2-[2-fluoro-4-[2-[4-(2-methylprop-2-enoyloxy)phenyl]ethenyl]phenyl]ethenyl]phenyl]ethenyl]phenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 123579175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).