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

C20H17Cl2NO4 — CID 19672590

IUPAC(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OCC
InChIInChI=1S/C20H17Cl2NO4/c1-3-25-17-8-5-12(10-18(17)26-4-2)9-16-20(24)27-19(23-16)13-6-7-14(21)15(22)11-13/h5-11H,3-4H2,1-2H3/b16-9-
InChIKeyMTEJKRVDRJONIP-SXGWCWSVSA-N
MW406.27 g/mol
LogP5.14
Rot. Bonds6

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

(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 19672590) has the molecular formula C20H17Cl2NO4 and a molecular weight of 406.27 g/mol. Its IUPAC name is (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID19672590
Molecular FormulaC20H17Cl2NO4
Molecular Weight406.27 g/mol
Exact Mass405.05
IUPAC Name(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCOc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OCC
InChIInChI=1S/C20H17Cl2NO4/c1-3-25-17-8-5-12(10-18(17)26-4-2)9-16-20(24)27-19(23-16)13-6-7-14(21)15(22)11-13/h5-11H,3-4H2,1-2H3/b16-9-
InChIKeyMTEJKRVDRJONIP-SXGWCWSVSA-N
XLogP5.14
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.27
LogP ≤ 55.14
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-[[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672749
2-(3,4-dichlorophenyl)-4-[[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 5163057
(4Z)-4-[(3,4-diethoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668305
(4Z)-2-(4-bromophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19662717
2-(4-chlorophenyl)-4-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4688991
(4Z)-4-[(3-bromo-4,5-diethoxyphenyl)methylidene]-2-(3,4-dichlorophenyl)-1,3-oxazol-5-one
CID 19672610
2-(4-chloro-3-nitrophenyl)-4-[(3-ethoxy-4-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4314697
(4Z)-2-(4-chloro-3-nitrophenyl)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1353656
(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
(4Z)-2-(3,4-diethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-1,3-oxazol-5-one
CID 2694656
4-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 3122329

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 19672590) is (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is CCOc1ccc(/C=C2\N=C(c3ccc(Cl)c(Cl)c3)OC2=O)cc1OCC.
What is the InChIKey of (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is MTEJKRVDRJONIP-SXGWCWSVSA-N. The full InChI is InChI=1S/C20H17Cl2NO4/c1-3-25-17-8-5-12(10-18(17)26-4-2)9-16-20(24)27-19(23-16)13-6-7-14(21)15(22)11-13/h5-11H,3-4H2,1-2H3/b16-9-.
What are the key properties of (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 406.27 g/mol, XLogP of 5.14, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(3,4-dichlorophenyl)-4-[(3,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 19672590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).