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

C21H20ClNO4 — CID 22305587

IUPAC(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-8-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-6-13(2)9-15/h5-7,9-12H,4,8H2,1-3H3/b17-11-
InChIKeyUZBBXIMBTZWNMX-BOPFTXTBSA-N
MW385.85 g/mol
LogP4.79
Rot. Bonds6

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

(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (PubChem CID 22305587) has the molecular formula C21H20ClNO4 and a molecular weight of 385.85 g/mol. Its IUPAC name is (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
PubChem CID22305587
Molecular FormulaC21H20ClNO4
Molecular Weight385.85 g/mol
Exact Mass385.11
IUPAC Name(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one
SMILESCCCOc1c(Cl)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC
InChIInChI=1S/C21H20ClNO4/c1-4-8-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-6-13(2)9-15/h5-7,9-12H,4,8H2,1-3H3/b17-11-
InChIKeyUZBBXIMBTZWNMX-BOPFTXTBSA-N
XLogP4.79
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.85
LogP ≤ 54.79
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-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-chlorophenyl)-1,3-oxazol-5-one
CID 2203886
4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 2875433
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 19665803
2-(3-methylphenyl)-4-[(3,4,5-trimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 1218979
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663663
4-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylidene]-2-(3-fluorophenyl)-1,3-oxazol-5-one
CID 2875211
(4Z)-4-[(4-butoxy-3-chloro-5-methoxyphenyl)methylidene]-2-(4-iodophenyl)-1,3-oxazol-5-one
CID 19670826
(4Z)-4-[[3-chloro-5-methoxy-4-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674620
ethyl 2-[2-chloro-6-methoxy-4-[(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]acetate
CID 71832592
(4Z)-4-[[3-chloro-5-methoxy-4-(2-phenylethoxy)phenyl]methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665663
methyl 2-[2-chloro-6-methoxy-4-[[2-(3-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 78414641
4-[(3-bromo-5-methoxy-4-propoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2875011

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one (CID 22305587) is (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is CCCOc1c(Cl)cc(/C=C2\N=C(c3cccc(C)c3)OC2=O)cc1OC.
What is the InChIKey of (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
The InChIKey is UZBBXIMBTZWNMX-BOPFTXTBSA-N. The full InChI is InChI=1S/C21H20ClNO4/c1-4-8-26-19-16(22)10-14(12-18(19)25-3)11-17-21(24)27-20(23-17)15-7-5-6-13(2)9-15/h5-7,9-12H,4,8H2,1-3H3/b17-11-.
What are the key properties of (4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[(3-chloro-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one has a molecular weight of 385.85 g/mol, XLogP of 4.79, 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-5-methoxy-4-propoxyphenyl)methylidene]-2-(3-methylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 22305587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).