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

C24H15Cl3FNO4 — CID 19669144

IUPAC(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H15Cl3FNO4/c1-31-21-11-14(9-18(27)22(21)32-12-13-6-7-16(25)17(26)8-13)10-20-24(30)33-23(29-20)15-4-2-3-5-19(15)28/h2-11H,12H2,1H3/b20-10-
InChIKeyWHXKPKYCWVMWFW-JMIUGGIZSA-N
MW506.74 g/mol
LogP6.72
Rot. Bonds6

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

(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (PubChem CID 19669144) has the molecular formula C24H15Cl3FNO4 and a molecular weight of 506.74 g/mol. Its IUPAC name is (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
PubChem CID19669144
Molecular FormulaC24H15Cl3FNO4
Molecular Weight506.74 g/mol
Exact Mass505.01
IUPAC Name(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C24H15Cl3FNO4/c1-31-21-11-14(9-18(27)22(21)32-12-13-6-7-16(25)17(26)8-13)10-20-24(30)33-23(29-20)15-4-2-3-5-19(15)28/h2-11H,12H2,1H3/b20-10-
InChIKeyWHXKPKYCWVMWFW-JMIUGGIZSA-N
XLogP6.72
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.74
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[[3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 19664124
(4Z)-4-[[3,5-dibromo-4-[(3,4-dichlorophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669143
(4Z)-2-(2-chlorophenyl)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664386
(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668203
(4Z)-2-(2-fluorophenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1270679
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,5-dichlorophenyl)-1,3-oxazol-5-one
CID 19617406
(4Z)-4-[[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19668878
(4Z)-4-[[3-chloro-4-[(3-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19668007
(4Z)-4-[[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 19667970
(4Z)-4-[[3-chloro-4-[(4-iodophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19670236
(4Z)-2-(2-chlorophenyl)-4-[[4-[(4-fluorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 19664091
(4Z)-4-[[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one
CID 19669000

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one (CID 19669144) is (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccccc3F)OC2=O)cc(Cl)c1OCc1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
The InChIKey is WHXKPKYCWVMWFW-JMIUGGIZSA-N. The full InChI is InChI=1S/C24H15Cl3FNO4/c1-31-21-11-14(9-18(27)22(21)32-12-13-6-7-16(25)17(26)8-13)10-20-24(30)33-23(29-20)15-4-2-3-5-19(15)28/h2-11H,12H2,1H3/b20-10-.
What are the key properties of (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one?
(4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one has a molecular weight of 506.74 g/mol, XLogP of 6.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[3-chloro-4-[(3,4-dichlorophenyl)methoxy]-5-methoxyphenyl]methylidene]-2-(2-fluorophenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19669144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).