(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one

C23H20F3NO4 — CID 139254285

IUPAC(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(C(F)(F)F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)17-8-6-16(7-9-17)21-20(22(28)31-27-21)13-15-4-10-18(11-5-15)30-14-19-3-1-2-12-29-19/h4-11,13,19H,1-3,12,14H2/b20-13-
InChIKeyZXZLXMVYBVJCJA-MOSHPQCFSA-N
MW431.41 g/mol
LogP5.00
Rot. Bonds5

About (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one

(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one (PubChem CID 139254285) has the molecular formula C23H20F3NO4 and a molecular weight of 431.41 g/mol. Its IUPAC name is (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one
PubChem CID139254285
Molecular FormulaC23H20F3NO4
Molecular Weight431.41 g/mol
Exact Mass431.13
IUPAC Name(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccc(C(F)(F)F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1
InChIInChI=1S/C23H20F3NO4/c24-23(25,26)17-8-6-16(7-9-17)21-20(22(28)31-27-21)13-15-4-10-18(11-5-15)30-14-19-3-1-2-12-29-19/h4-11,13,19H,1-3,12,14H2/b20-13-
InChIKeyZXZLXMVYBVJCJA-MOSHPQCFSA-N
XLogP5.00
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.41
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-5-oxo-1,2-oxazol-3-yl]benzoate
CID 139254288
(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-(4-pyridin-2-ylphenyl)-1,2-oxazol-5-one
CID 139254286
4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
1-methyl-3-[4-[4-(oxan-2-ylmethoxy)phenyl]phenoxy]pyrazin-2-one
CID 138039169
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
5-methyl-3-[4-[[(2S)-oxan-2-yl]methoxy]phenyl]-1,2,4-oxadiazole
CID 95265259
(4Z)-3-(3,4-dimethoxyphenyl)-4-[(4-ethoxyphenyl)methylidene]-1,2-oxazol-5-one
CID 1280996
2-[(4-benzylphenoxy)methyl]oxane
CID 173143012
[4-[4-(oxolan-2-ylmethoxy)phenyl]phenyl]methanamine
CID 43174548
3-[[(2S)-oxan-2-yl]methoxy]benzaldehyde
CID 93037571
N-cycloheptyl-4-[[(2R)-oxolan-2-yl]methoxy]benzamide
CID 2125237
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one (CID 139254285) is (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one is O=C1ON=C(c2ccc(C(F)(F)F)cc2)/C1=C/c1ccc(OCC2CCCCO2)cc1.
What is the InChIKey of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one?
The InChIKey is ZXZLXMVYBVJCJA-MOSHPQCFSA-N. The full InChI is InChI=1S/C23H20F3NO4/c24-23(25,26)17-8-6-16(7-9-17)21-20(22(28)31-27-21)13-15-4-10-18(11-5-15)30-14-19-3-1-2-12-29-19/h4-11,13,19H,1-3,12,14H2/b20-13-.
What are the key properties of (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one?
(4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one has a molecular weight of 431.41 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[4-(oxan-2-ylmethoxy)phenyl]methylidene]-3-[4-(trifluoromethyl)phenyl]-1,2-oxazol-5-one is sourced from PubChem (CID 139254285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).