[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate

C28H25FO4 — CID 168727535

IUPAC[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C28H25FO4/c1-16(2)27(30)32-22-9-11-24(19(6)14-22)20-7-10-23(18(5)13-20)21-8-12-26(25(29)15-21)33-28(31)17(3)4/h7-15H,1,3H2,2,4-6H3
InChIKeyMDZOVWXNKDFSFI-UHFFFAOYSA-N
MW444.50 g/mol
LogP6.74
Rot. Bonds6

About [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate

[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate (PubChem CID 168727535) has the molecular formula C28H25FO4 and a molecular weight of 444.50 g/mol. Its IUPAC name is [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
PubChem CID168727535
Molecular FormulaC28H25FO4
Molecular Weight444.50 g/mol
Exact Mass444.17
IUPAC Name[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)c(C)c2)c(C)c1
InChIInChI=1S/C28H25FO4/c1-16(2)27(30)32-22-9-11-24(19(6)14-22)20-7-10-23(18(5)13-20)21-8-12-26(25(29)15-21)33-28(31)17(3)4/h7-15H,1,3H2,2,4-6H3
InChIKeyMDZOVWXNKDFSFI-UHFFFAOYSA-N
XLogP6.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.50
LogP ≤ 56.74
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'}

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Related Compounds

[4-[3-fluoro-4-[2-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-methylphenyl] 2-methylprop-2-enoate
CID 168727534
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylsulfanylphenyl] 2-methylprop-2-enoate
CID 160908180
[3-fluoro-4-[2-methyl-4-[3-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl] 2-methylprop-2-enoate
CID 168727514
[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-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[4-[3,5-dimethyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate;[4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 160953819
[2-fluoro-4-(4-methylphenyl)phenyl] 2-methylprop-2-enoate
CID 118147418
[2-fluoro-4-(2-fluorophenyl)phenyl] 2-methylprop-2-enoate
CID 138567323
[2-fluoro-4-(2-fluoro-4-prop-1-en-2-ylphenyl)phenyl] 2-methylprop-2-enoate
CID 129059905
2-[3-fluoro-4-[3-fluoro-4-[2-methyl-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]ethyl 2-methylprop-2-enoate
CID 169027207
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577

Frequently Asked Questions

What is the IUPAC name of [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate?
The IUPAC name of [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate (CID 168727535) is [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate.
What is the SMILES notation for [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate?
The canonical SMILES for [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate is C=C(C)C(=O)Oc1ccc(-c2ccc(-c3ccc(OC(=O)C(=C)C)c(F)c3)c(C)c2)c(C)c1.
What is the InChIKey of [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate?
The InChIKey is MDZOVWXNKDFSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25FO4/c1-16(2)27(30)32-22-9-11-24(19(6)14-22)20-7-10-23(18(5)13-20)21-8-12-26(25(29)15-21)33-28(31)17(3)4/h7-15H,1,3H2,2,4-6H3.
What are the key properties of [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate?
[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate has a molecular weight of 444.50 g/mol, XLogP of 6.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]-3-methylphenyl]-3-methylphenyl] 2-methylprop-2-enoate is sourced from PubChem (CID 168727535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).