[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

C23H23FO6 — CID 138567382

IUPAC[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(O)C(=C)C)cc2)cc1F
InChIInChI=1S/C23H23FO6/c1-14(2)22(26)28-12-11-21(25)30-20-10-7-17(13-19(20)24)16-5-8-18(9-6-16)29-23(27)15(3)4/h5-10,13,23,27H,1,3,11-12H2,2,4H3
InChIKeyZNGJABMMNMAHEU-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.18
Rot. Bonds9

About [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate

[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (PubChem CID 138567382) has the molecular formula C23H23FO6 and a molecular weight of 414.43 g/mol. Its IUPAC name is [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
PubChem CID138567382
Molecular FormulaC23H23FO6
Molecular Weight414.43 g/mol
Exact Mass414.15
IUPAC Name[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(O)C(=C)C)cc2)cc1F
InChIInChI=1S/C23H23FO6/c1-14(2)22(26)28-12-11-21(25)30-20-10-7-17(13-19(20)24)16-5-8-18(9-6-16)29-23(27)15(3)4/h5-10,13,23,27H,1,3,11-12H2,2,4H3
InChIKeyZNGJABMMNMAHEU-UHFFFAOYSA-N
XLogP4.18
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl]-2-[2-(2-methylprop-2-enoyloxy)ethoxy]phenoxy]ethyl 2-methylprop-2-enoate
CID 134598539
[2-fluoro-4-(4-formyloxyphenyl)phenyl] 2-methylidene-4-(2-methylprop-2-enoyloxy)butanoate
CID 134268833
[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 20751930
[2-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl] 3-methylbut-3-enoate
CID 145418981
2-[[4-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenyl]-hydroxymethoxy]ethyl 2-methylprop-2-enoate
CID 130255104
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-(2-methylprop-2-enoxy)propyl] 2-methylprop-2-enoate
CID 167020426
[3-[3-fluoro-4-[4-(2-methylprop-2-enoyloxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 118181749
[2-fluoro-4-(4-methoxyphenyl)phenyl] 2-methylprop-2-enoate;formaldehyde;2-methylprop-1-ene
CID 145389577
[3-[4-(4-methoxyphenyl)phenoxy]-3-oxopropyl] 2-methylprop-2-enoate
CID 126585525
[2-fluoro-4-[4-(3-methylbuta-1,3-dien-2-yloxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 145261223
[2-[4-[3-fluoro-4-(2-methylprop-2-enoyloxy)phenyl]phenyl]-3-(2-methylprop-2-enoyloxy)propyl] 2-methylprop-2-enoate
CID 126548046
[4-[2-fluoro-4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenyl] 2-methylprop-2-enoate
CID 126595774

Frequently Asked Questions

What is the IUPAC name of [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The IUPAC name of [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate (CID 138567382) is [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate.
What is the SMILES notation for [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The canonical SMILES for [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is C=C(C)C(=O)OCCC(=O)Oc1ccc(-c2ccc(OC(O)C(=C)C)cc2)cc1F.
What is the InChIKey of [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
The InChIKey is ZNGJABMMNMAHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FO6/c1-14(2)22(26)28-12-11-21(25)30-20-10-7-17(13-19(20)24)16-5-8-18(9-6-16)29-23(27)15(3)4/h5-10,13,23,27H,1,3,11-12H2,2,4H3.
What are the key properties of [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate?
[3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate has a molecular weight of 414.43 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-fluoro-4-[4-(1-hydroxy-2-methylprop-2-enoxy)phenyl]phenoxy]-3-oxopropyl] 2-methylprop-2-enoate is sourced from PubChem (CID 138567382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).