methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate

C12H10F2O5 — CID 89262443

IUPACmethyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-3-2-4-8(5-7)19-12(13)14/h2-6,12,15H,1H3/b9-6-
InChIKeyGVOJAHPGUMJITC-TWGQIWQCSA-N
MW272.20 g/mol
LogP1.93
Rot. Bonds5

About methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate

methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate (PubChem CID 89262443) has the molecular formula C12H10F2O5 and a molecular weight of 272.20 g/mol. Its IUPAC name is methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
PubChem CID89262443
Molecular FormulaC12H10F2O5
Molecular Weight272.20 g/mol
Exact Mass272.05
IUPAC Namemethyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)/C=C(\O)c1cccc(OC(F)F)c1
InChIInChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-3-2-4-8(5-7)19-12(13)14/h2-6,12,15H,1H3/b9-6-
InChIKeyGVOJAHPGUMJITC-TWGQIWQCSA-N
XLogP1.93
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-1,1-difluoro-4-hydroxy-4-(3-methoxyphenyl)but-3-en-2-one
CID 7147454
1,3-bis[3-(difluoromethoxy)phenyl]propane-1,3-dione
CID 19588274
3-(difluoromethoxy)-N-propan-2-ylbenzamide
CID 60634617
1-[3-(difluoromethoxy)phenyl]-2-methylpropan-1-one
CID 59682159
1-(difluoromethoxy)-3-prop-1-en-2-ylbenzene
CID 171472865
ethyl (Z)-4-[3-[(Z)-4-ethoxy-1-hydroxy-3,4-dioxobut-1-enyl]phenyl]-4-hydroxy-2-oxobut-3-enoate
CID 11728153
3-(difluoromethoxy)-N-(2,2-dimethoxyethyl)benzamide
CID 60653229
(Z)-4-[3-(difluoromethoxy)phenyl]pent-3-en-2-ol
CID 103971224
N-(4-acetamidophenyl)-3-(difluoromethoxy)benzamide
CID 2583008
(2R)-2-[[3-(difluoromethoxy)benzoyl]amino]-3,3-dimethylbutanoic acid
CID 103926956
methyl (Z)-4-amino-2-oxo-4-phenylbut-3-enoate
CID 13165118
methyl (Z)-4-(4-chlorophenyl)-4-hydroxy-2-oxobut-3-enoate;hydrate
CID 45047648

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The IUPAC name of methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate (CID 89262443) is methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate.
What is the SMILES notation for methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The canonical SMILES for methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate is COC(=O)C(=O)/C=C(\O)c1cccc(OC(F)F)c1.
What is the InChIKey of methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate?
The InChIKey is GVOJAHPGUMJITC-TWGQIWQCSA-N. The full InChI is InChI=1S/C12H10F2O5/c1-18-11(17)10(16)6-9(15)7-3-2-4-8(5-7)19-12(13)14/h2-6,12,15H,1H3/b9-6-.
What are the key properties of methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate?
methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate has a molecular weight of 272.20 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-[3-(difluoromethoxy)phenyl]-4-hydroxy-2-oxobut-3-enoate is sourced from PubChem (CID 89262443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).