2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid

C39H31NO10 — CID 158767727

IUPAC2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
SMILESCOc1cc(/C=C2/C=C(c3ccccc3)OC2=O)ccc1CC(=O)O.COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1CC(=O)O
InChIInChI=1S/C20H16O5.C19H15NO5/c1-24-17-10-13(7-8-15(17)12-19(21)22)9-16-11-18(25-20(16)23)14-5-3-2-4-6-14;1-24-16-10-12(7-8-14(16)11-17(21)22)9-15-19(23)25-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22);2-10H,11H2,1H3,(H,21,22)/b16-9-;15-9-
InChIKeyIPLUYHQPNDJWCL-CDMOEYHKSA-N
MW673.67 g/mol
LogP5.97
Rot. Bonds10

About 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid

2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid (PubChem CID 158767727) has the molecular formula C39H31NO10 and a molecular weight of 673.67 g/mol. Its IUPAC name is 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
PubChem CID158767727
Molecular FormulaC39H31NO10
Molecular Weight673.67 g/mol
Exact Mass673.19
IUPAC Name2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
SMILESCOc1cc(/C=C2/C=C(c3ccccc3)OC2=O)ccc1CC(=O)O.COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1CC(=O)O
InChIInChI=1S/C20H16O5.C19H15NO5/c1-24-17-10-13(7-8-15(17)12-19(21)22)9-16-11-18(25-20(16)23)14-5-3-2-4-6-14;1-24-16-10-12(7-8-14(16)11-17(21)22)9-15-19(23)25-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22);2-10H,11H2,1H3,(H,21,22)/b16-9-;15-9-
InChIKeyIPLUYHQPNDJWCL-CDMOEYHKSA-N
XLogP5.97
TPSA158.02 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.67
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid with MolForge

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Related Compounds

2-[2,6-dimethoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid
CID 91256211
(4E)-4-[(4-hydroxy-3-methoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 6199787
[2-methoxy-4-[(Z)-[2-(4-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 19662083
(3Z)-3-[(3,4-dimethoxyphenyl)methylidene]-5-(4-phenoxyphenyl)furan-2-one
CID 1111705
4-[[3-methoxy-4-[2-(2-methylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2899712
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
N-(3,4-dimethylphenyl)-2-[2-methoxy-4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetamide
CID 1109259
(4E)-4-[[3-methoxy-4-[(1S)-1-phenylethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2283373
[2-methoxy-4-[(E)-[2-oxo-5-(4-phenoxyphenyl)furan-3-ylidene]methyl]phenyl] acetate
CID 5277443
4-[[3-methoxy-4-[2-(2-methoxy-4-prop-2-enylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3609992
[2-methoxy-4-[(Z)-[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] benzoate
CID 2299759
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665485

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The IUPAC name of 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid (CID 158767727) is 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid is COc1cc(/C=C2/C=C(c3ccccc3)OC2=O)ccc1CC(=O)O.COc1cc(/C=C2\N=C(c3ccccc3)OC2=O)ccc1CC(=O)O.
What is the InChIKey of 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
The InChIKey is IPLUYHQPNDJWCL-CDMOEYHKSA-N. The full InChI is InChI=1S/C20H16O5.C19H15NO5/c1-24-17-10-13(7-8-15(17)12-19(21)22)9-16-11-18(25-20(16)23)14-5-3-2-4-6-14;1-24-16-10-12(7-8-14(16)11-17(21)22)9-15-19(23)25-18(20-15)13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,21,22);2-10H,11H2,1H3,(H,21,22)/b16-9-;15-9-.
What are the key properties of 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid?
2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid has a molecular weight of 673.67 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-4-[(Z)-(2-oxo-5-phenylfuran-3-ylidene)methyl]phenyl]acetic acid;2-[2-methoxy-4-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenyl]acetic acid is sourced from PubChem (CID 158767727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).