2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

C20H17F2NO6 — CID 3644474

IUPAC2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(OC(F)F)cc3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-14-19(24)29-18(23-14)12-4-6-13(7-5-12)28-20(21)22/h4-10,20H,1-3H3
InChIKeyXMGVUVLHHMTVEW-UHFFFAOYSA-N
MW405.35 g/mol
LogP3.66
Rot. Bonds7

About 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one

2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3644474) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3644474
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(C=C2N=C(c3ccc(OC(F)F)cc3)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-14-19(24)29-18(23-14)12-4-6-13(7-5-12)28-20(21)22/h4-10,20H,1-3H3
InChIKeyXMGVUVLHHMTVEW-UHFFFAOYSA-N
XLogP3.66
TPSA75.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3328418
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313737
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(4-ethoxyphenyl)-1,3-oxazol-5-one
CID 3424630
(4Z)-4-[(3-bromo-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 979107
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161
4-[(3-chloro-5-methoxy-4-propan-2-yloxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 3451091
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4E)-2-[4-(difluoromethoxy)phenyl]-4-ethylidene-1,3-oxazol-5-one
CID 155172251
(4E)-2-[4-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 86809119
4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 4816005
(4Z)-4-[(3,5-dimethoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 6214719

Frequently Asked Questions

What is the IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3644474) is 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(C=C2N=C(c3ccc(OC(F)F)cc3)OC2=O)cc(OC)c1OC.
What is the InChIKey of 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is XMGVUVLHHMTVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-14-19(24)29-18(23-14)12-4-6-13(7-5-12)28-20(21)22/h4-10,20H,1-3H3.
What are the key properties of 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 405.35 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3644474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).