methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate

C22H18O6 — CID 139051231

IUPACmethyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@@H]1c1ccccc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C22H18O6/c1-25-16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19-18(21(23)27-3)20(26-2)22(24)28-19/h4-7,9-10,12-13,19H,1-3H3/t19-/m1/s1
InChIKeyMHIBNCHGURXHBQ-LJQANCHMSA-N
MW378.38 g/mol
LogP2.77
Rot. Bonds4

About methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate

methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate (PubChem CID 139051231) has the molecular formula C22H18O6 and a molecular weight of 378.38 g/mol. Its IUPAC name is methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate
PubChem CID139051231
Molecular FormulaC22H18O6
Molecular Weight378.38 g/mol
Exact Mass378.11
IUPAC Namemethyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate
SMILESCOC(=O)C1=C(OC)C(=O)O[C@@H]1c1ccccc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C22H18O6/c1-25-16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19-18(21(23)27-3)20(26-2)22(24)28-19/h4-7,9-10,12-13,19H,1-3H3/t19-/m1/s1
InChIKeyMHIBNCHGURXHBQ-LJQANCHMSA-N
XLogP2.77
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 7-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5,6-dimethyl-7-phosphabicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 164673166
[2-[2-(4-methoxyphenyl)ethynyl]phenyl]urea
CID 102421213
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
2-[2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzonitrile
CID 71419198
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
CID 71490434
3-(4-methoxyphenyl)-1-phenyl(213C)prop-2-yn-1-one
CID 101128988
1-[2-(4-methoxyphenyl)ethynyl]-2-nitrobenzene
CID 11288232
dimethyl 2-[2-(2-phenylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
CID 135028383
tert-butyl N-[[2-[2-(4-methoxyphenyl)ethynyl]phenyl]methyl]carbamate
CID 135072661
2-(4-methoxyphenyl)ethynyl-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-dimethylsilane
CID 102153351
anisole;methyl 4-methoxybenzoate
CID 158093995

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate?
The IUPAC name of methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate (CID 139051231) is methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate.
What is the SMILES notation for methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate?
The canonical SMILES for methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate is COC(=O)C1=C(OC)C(=O)O[C@@H]1c1ccccc1C#Cc1ccc(OC)cc1.
What is the InChIKey of methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate?
The InChIKey is MHIBNCHGURXHBQ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18O6/c1-25-16-12-9-14(10-13-16)8-11-15-6-4-5-7-17(15)19-18(21(23)27-3)20(26-2)22(24)28-19/h4-7,9-10,12-13,19H,1-3H3/t19-/m1/s1.
What are the key properties of methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate?
methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-4-methoxy-2-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-5-oxo-2H-furan-3-carboxylate is sourced from PubChem (CID 139051231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).