ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C20H18F2N2O5 — CID 9052355

IUPACethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)c1C
InChIInChI=1S/C20H18F2N2O5/c1-4-27-19(26)16-10(2)13(23-11(16)3)9-14-18(25)29-17(24-14)12-7-5-6-8-15(12)28-20(21)22/h5-9,20,23H,4H2,1-3H3/b14-9-
InChIKeyDGRDADBBQDMGET-ZROIWOOFSA-N
MW404.37 g/mol
LogP3.75
Rot. Bonds6

About ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 9052355) has the molecular formula C20H18F2N2O5 and a molecular weight of 404.37 g/mol. Its IUPAC name is ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID9052355
Molecular FormulaC20H18F2N2O5
Molecular Weight404.37 g/mol
Exact Mass404.12
IUPAC Nameethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)c1C
InChIInChI=1S/C20H18F2N2O5/c1-4-27-19(26)16-10(2)13(23-11(16)3)9-14-18(25)29-17(24-14)12-7-5-6-8-15(12)28-20(21)22/h5-9,20,23H,4H2,1-3H3/b14-9-
InChIKeyDGRDADBBQDMGET-ZROIWOOFSA-N
XLogP3.75
TPSA89.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.37
LogP ≤ 53.75
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

ethyl 2,4-dimethyl-5-[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 9051991
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 17479270
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737
ethyl 2,4-dimethyl-5-[(2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-3-carboxylate
CID 5654
ethyl 3-[2-(difluoromethoxy)phenyl]-1H-1,2,4-triazole-5-carboxylate
CID 63381732
2-(2-ethoxyphenyl)-4-[(5-methylthiophen-2-yl)methylidene]-1,3-oxazol-5-one
CID 4810518
ethyl 4-[2-[2-(difluoromethoxy)benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 16600824
4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505
ethyl 4-[(E)-2-cyano-3-[2-(difluoromethoxy)phenyl]prop-2-enoyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 6213663
(4Z)-4-[(2,4-dimethoxyphenyl)methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 2647754

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 9052355) is ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)c1C.
What is the InChIKey of ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is DGRDADBBQDMGET-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H18F2N2O5/c1-4-27-19(26)16-10(2)13(23-11(16)3)9-14-18(25)29-17(24-14)12-7-5-6-8-15(12)28-20(21)22/h5-9,20,23H,4H2,1-3H3/b14-9-.
What are the key properties of ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 404.37 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 9052355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).