(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

C18H12ClF2NO3 — CID 1270626

IUPAC(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1
InChIInChI=1S/C18H12ClF2NO3/c1-2-24-11-5-3-10(4-6-11)7-16-18(23)25-17(22-16)12-8-14(20)15(21)9-13(12)19/h3-9H,2H2,1H3/b16-7-
InChIKeyNWNMPMQPZLXVFH-APSNUPSMSA-N
MW363.75 g/mol
LogP4.36
Rot. Bonds4

About (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 1270626) has the molecular formula C18H12ClF2NO3 and a molecular weight of 363.75 g/mol. Its IUPAC name is (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID1270626
Molecular FormulaC18H12ClF2NO3
Molecular Weight363.75 g/mol
Exact Mass363.05
IUPAC Name(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1
InChIInChI=1S/C18H12ClF2NO3/c1-2-24-11-5-3-10(4-6-11)7-16-18(23)25-17(22-16)12-8-14(20)15(21)9-13(12)19/h3-9H,2H2,1H3/b16-7-
InChIKeyNWNMPMQPZLXVFH-APSNUPSMSA-N
XLogP4.36
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.75
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 1270626) is (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2\N=C(c3cc(F)c(F)cc3Cl)OC2=O)cc1.
What is the InChIKey of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NWNMPMQPZLXVFH-APSNUPSMSA-N. The full InChI is InChI=1S/C18H12ClF2NO3/c1-2-24-11-5-3-10(4-6-11)7-16-18(23)25-17(22-16)12-8-14(20)15(21)9-13(12)19/h3-9H,2H2,1H3/b16-7-.
What are the key properties of (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 363.75 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(2-chloro-4,5-difluorophenyl)-4-[(4-ethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 1270626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).