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

C20H17F2NO6 — CID 9313737

IUPAC(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-13-19(24)29-18(23-13)12-6-4-5-7-14(12)28-20(21)22/h4-10,20H,1-3H3/b13-8-
InChIKeyTWXGQVCCFAYRKA-JYRVWZFOSA-N
MW405.35 g/mol
LogP3.66
Rot. Bonds7

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

(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 9313737) has the molecular formula C20H17F2NO6 and a molecular weight of 405.35 g/mol. Its IUPAC name is (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID9313737
Molecular FormulaC20H17F2NO6
Molecular Weight405.35 g/mol
Exact Mass405.10
IUPAC Name(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)cc(OC)c1OC
InChIInChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-13-19(24)29-18(23-13)12-6-4-5-7-14(12)28-20(21)22/h4-10,20H,1-3H3/b13-8-
InChIKeyTWXGQVCCFAYRKA-JYRVWZFOSA-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

(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(4-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 9313747
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4Z)-2-(2-iodophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 22302549
2-[4-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3644474
(4E)-4-[[4-(difluoromethoxy)-3-methoxyphenyl]methylidene]-2-(2-iodophenyl)-1,3-oxazol-5-one
CID 2454378
(4Z)-4-[[4-(difluoromethoxy)-3-ethoxyphenyl]methylidene]-2-(2-ethoxyphenyl)-1,3-oxazol-5-one
CID 9312987
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(1-methylpyrazol-4-yl)methylidene]-1,3-oxazol-5-one
CID 51185373
4-[(4-fluorophenyl)methylidene]-2-(2-methoxyphenyl)-1,3-oxazol-5-one
CID 3617505
(4Z)-2-[2-(difluoromethoxy)phenyl]-4-(furan-2-ylmethylidene)-1,3-oxazol-5-one
CID 17479270
(4E)-2-pyridin-4-yl-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 108936738
methyl 2-[(Z)-[2-[2-(difluoromethoxy)phenyl]-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoate
CID 9052349
(4E)-2-(3-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1274161

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 9313737) is (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3OC(F)F)OC2=O)cc(OC)c1OC.
What is the InChIKey of (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is TWXGQVCCFAYRKA-JYRVWZFOSA-N. The full InChI is InChI=1S/C20H17F2NO6/c1-25-15-9-11(10-16(26-2)17(15)27-3)8-13-19(24)29-18(23-13)12-6-4-5-7-14(12)28-20(21)22/h4-10,20H,1-3H3/b13-8-.
What are the key properties of (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-[2-(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 (4Z)-2-[2-(difluoromethoxy)phenyl]-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 9313737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).