(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one

C23H15ClFNO3 — CID 126092141

IUPAC(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H15ClFNO3/c24-20-13-16(8-11-21(20)28-14-15-6-9-18(25)10-7-15)12-19-22(26-29-23(19)27)17-4-2-1-3-5-17/h1-13H,14H2/b19-12-
InChIKeyDICBMNVTBGUOBZ-UNOMPAQXSA-N
MW407.83 g/mol
LogP5.40
Rot. Bonds5

About (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one

(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (PubChem CID 126092141) has the molecular formula C23H15ClFNO3 and a molecular weight of 407.83 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
PubChem CID126092141
Molecular FormulaC23H15ClFNO3
Molecular Weight407.83 g/mol
Exact Mass407.07
IUPAC Name(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
SMILESO=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C23H15ClFNO3/c24-20-13-16(8-11-21(20)28-14-15-6-9-18(25)10-7-15)12-19-22(26-29-23(19)27)17-4-2-1-3-5-17/h1-13H,14H2/b19-12-
InChIKeyDICBMNVTBGUOBZ-UNOMPAQXSA-N
XLogP5.40
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.83
LogP ≤ 55.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

4-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 1352944
(4Z)-4-[(3-chloro-4-prop-2-ynoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126085190
(4Z)-4-[[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126087138
(4Z)-4-[[4-[(3-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126095625
4-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 2934765
4-[[4-[(4-bromophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 3625719
4-[[2-[(4-fluorophenyl)methoxy]cyclohexa-1,3-dien-1-yl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 171131731
[2-chloro-4-[(Z)-(5-oxo-3-phenyl-1,2-oxazol-4-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 126083256
(4Z)-4-[[3-chloro-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126083942
4-[[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-methyl-1,2-oxazol-5-one
CID 4068062
(4Z)-4-[[4-[(4-chlorophenyl)methoxy]-3-ethoxy-5-iodophenyl]methylidene]-3-phenyl-1,2-oxazol-5-one
CID 126088336
(4Z)-4-[(3-ethoxy-4-methoxyphenyl)methylidene]-3-phenyl-1,2-oxazol-5-one
CID 685684

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one (CID 126092141) is (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is O=C1ON=C(c2ccccc2)/C1=C/c1ccc(OCc2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
The InChIKey is DICBMNVTBGUOBZ-UNOMPAQXSA-N. The full InChI is InChI=1S/C23H15ClFNO3/c24-20-13-16(8-11-21(20)28-14-15-6-9-18(25)10-7-15)12-19-22(26-29-23(19)27)17-4-2-1-3-5-17/h1-13H,14H2/b19-12-.
What are the key properties of (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one?
(4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one has a molecular weight of 407.83 g/mol, XLogP of 5.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-3-phenyl-1,2-oxazol-5-one is sourced from PubChem (CID 126092141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).