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

C25H17Cl2NO5 — CID 19672980

IUPAC(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17Cl2NO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-18(26)19(27)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyYZQHEQIJFWXGSV-JAIQZWGSSA-N
MW482.32 g/mol
LogP5.61
Rot. Bonds7

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19672980) has the molecular formula C25H17Cl2NO5 and a molecular weight of 482.32 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19672980
Molecular FormulaC25H17Cl2NO5
Molecular Weight482.32 g/mol
Exact Mass481.05
IUPAC Name(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCOc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCC(=O)c1ccccc1
InChIInChI=1S/C25H17Cl2NO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-18(26)19(27)13-17/h2-13H,14H2,1H3/b20-11-
InChIKeyYZQHEQIJFWXGSV-JAIQZWGSSA-N
XLogP5.61
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.32
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674899
(4Z)-2-(3-bromo-4-iodophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19671443
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672774
(4Z)-2-(3,4-dichlorophenyl)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672698
[4-[(Z)-[2-(3,4-dichlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenyl] butanoate
CID 19672659
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19672590
2-[4-[(Z)-[2-(4-tert-butylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetic acid
CID 9052018
ethyl 2-[4-[[2-(3-chlorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 78414630
(4Z)-4-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665485
methyl 2-[4-[(Z)-[2-(4-fluorophenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]-2-methoxyphenoxy]acetate
CID 19669906
N-[4-[(4Z)-4-[[4-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666666
(4Z)-4-[(3-bromo-5-methoxy-4-phenacyloxyphenyl)methylidene]-2-(2-chlorophenyl)-1,3-oxazol-5-one
CID 21216676

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19672980) is (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is COc1cc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)ccc1OCC(=O)c1ccccc1.
What is the InChIKey of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is YZQHEQIJFWXGSV-JAIQZWGSSA-N. The full InChI is InChI=1S/C25H17Cl2NO5/c1-31-23-12-15(7-10-22(23)32-14-21(29)16-5-3-2-4-6-16)11-20-25(30)33-24(28-20)17-8-9-18(26)19(27)13-17/h2-13H,14H2,1H3/b20-11-.
What are the key properties of (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 482.32 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dichlorophenyl)-4-[(3-methoxy-4-phenacyloxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).