ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate

C25H18F4O4 — CID 10321897

IUPACethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate
SMILESC=C(C(=O)OC(c1ccccc1)c1ccccc1)c1c(F)c(F)c(C(=O)OCC)c(F)c1F
InChIInChI=1S/C25H18F4O4/c1-3-32-25(31)18-21(28)19(26)17(20(27)22(18)29)14(2)24(30)33-23(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,23H,2-3H2,1H3
InChIKeyIJQRDFNPURRTLG-UHFFFAOYSA-N
MW458.41 g/mol
LogP5.77
Rot. Bonds7

About ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate

ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate (PubChem CID 10321897) has the molecular formula C25H18F4O4 and a molecular weight of 458.41 g/mol. Its IUPAC name is ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate.

Molecular Properties

Compound Nameethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate
PubChem CID10321897
Molecular FormulaC25H18F4O4
Molecular Weight458.41 g/mol
Exact Mass458.11
IUPAC Nameethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate
SMILESC=C(C(=O)OC(c1ccccc1)c1ccccc1)c1c(F)c(F)c(C(=O)OCC)c(F)c1F
InChIInChI=1S/C25H18F4O4/c1-3-32-25(31)18-21(28)19(26)17(20(27)22(18)29)14(2)24(30)33-23(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,23H,2-3H2,1H3
InChIKeyIJQRDFNPURRTLG-UHFFFAOYSA-N
XLogP5.77
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.41
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(4-methylphenyl)-phenylmethyl] 2,3,4,5,6-pentafluorobenzoate
CID 71619878
ethyl 2-benzhydryloxynaphthalene-1-carboxylate
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ethyl 2-methylidene-3-phenylbutanoate
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ethyl 2,6-difluorobenzoate
CID 519631
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
ethyl 2-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylacetate
CID 113218278
ethyl (4R)-4-hydroxy-2-methylidene-4-phenylbutanoate
CID 101053661
ethyl [naphthalen-2-yl(phenyl)methyl] carbonate
CID 67900296
benzhydryl acetate;hydrazine
CID 122610283
diethyl phenanthrene-9,10-dicarboxylate
CID 135029572
ethyl 5-chloro-2-fluoro-3-[(1R)-1-phenylethyl]imidazole-4-carboxylate
CID 139436726
ethyl 4-fluoro-5-methyl-1-(1-phenylethenyl)pyrrole-3-carboxylate
CID 134412945

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate?
The IUPAC name of ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate (CID 10321897) is ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate.
What is the SMILES notation for ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate?
The canonical SMILES for ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate is C=C(C(=O)OC(c1ccccc1)c1ccccc1)c1c(F)c(F)c(C(=O)OCC)c(F)c1F.
What is the InChIKey of ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate?
The InChIKey is IJQRDFNPURRTLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F4O4/c1-3-32-25(31)18-21(28)19(26)17(20(27)22(18)29)14(2)24(30)33-23(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,23H,2-3H2,1H3.
What are the key properties of ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate?
ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate has a molecular weight of 458.41 g/mol, XLogP of 5.77, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-benzhydryloxy-3-oxoprop-1-en-2-yl)-2,3,5,6-tetrafluorobenzoate is sourced from PubChem (CID 10321897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).