[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

C20H18F2O6 — CID 8663464

IUPAC[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(OC(F)F)cc2)ccc1O
InChIInChI=1S/C20H18F2O6/c1-12(19(25)14-5-7-15(8-6-14)28-20(21)22)27-18(24)10-4-13-3-9-16(23)17(11-13)26-2/h3-12,20,23H,1-2H3/b10-4+/t12-/m0/s1
InChIKeyGDRGICZDLVDQPI-YCGNWBHESA-N
MW392.35 g/mol
LogP3.83
Rot. Bonds8

About [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (PubChem CID 8663464) has the molecular formula C20H18F2O6 and a molecular weight of 392.35 g/mol. Its IUPAC name is [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
PubChem CID8663464
Molecular FormulaC20H18F2O6
Molecular Weight392.35 g/mol
Exact Mass392.11
IUPAC Name[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
SMILESCOc1cc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(OC(F)F)cc2)ccc1O
InChIInChI=1S/C20H18F2O6/c1-12(19(25)14-5-7-15(8-6-14)28-20(21)22)27-18(24)10-4-13-3-9-16(23)17(11-13)26-2/h3-12,20,23H,1-2H3/b10-4+/t12-/m0/s1
InChIKeyGDRGICZDLVDQPI-YCGNWBHESA-N
XLogP3.83
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.35
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765964
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 7669013
[1-[4-(2-methylpropanoylamino)phenyl]-1-oxopropan-2-yl] (E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 55366692
[(2R)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680868
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680867
[1-(4-fluorophenyl)-1-oxopropan-2-yl] (E)-3-(4-ethoxy-3-methoxyphenyl)prop-2-enoate
CID 18287145
[(2R)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 8663506
(E)-3-[3-(difluoromethoxy)-4-methoxyphenyl]-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555481
[(1S)-1-(4-fluorophenyl)ethyl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 7765911
2,3-bis[[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy]butanedioic acid
CID 46202731
[(2S)-1-(4-bromophenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861231
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7868006

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The IUPAC name of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate (CID 8663464) is [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is COc1cc(/C=C/C(=O)O[C@@H](C)C(=O)c2ccc(OC(F)F)cc2)ccc1O.
What is the InChIKey of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
The InChIKey is GDRGICZDLVDQPI-YCGNWBHESA-N. The full InChI is InChI=1S/C20H18F2O6/c1-12(19(25)14-5-7-15(8-6-14)28-20(21)22)27-18(24)10-4-13-3-9-16(23)17(11-13)26-2/h3-12,20,23H,1-2H3/b10-4+/t12-/m0/s1.
What are the key properties of [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate?
[(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate has a molecular weight of 392.35 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(difluoromethoxy)phenyl]-1-oxopropan-2-yl] (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 8663464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).