(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C20H15ClN2O3 — CID 171983480

IUPAC(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOCn1c(Cl)c(/C=C2\N=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C20H15ClN2O3/c1-25-12-23-17-10-6-5-9-14(17)15(18(23)21)11-16-20(24)26-19(22-16)13-7-3-2-4-8-13/h2-11H,12H2,1H3/b16-11-
InChIKeyLDXYAOVGVBKBKZ-WJDWOHSUSA-N
MW366.80 g/mol
LogP4.24
Rot. Bonds4

About (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 171983480) has the molecular formula C20H15ClN2O3 and a molecular weight of 366.80 g/mol. Its IUPAC name is (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID171983480
Molecular FormulaC20H15ClN2O3
Molecular Weight366.80 g/mol
Exact Mass366.08
IUPAC Name(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOCn1c(Cl)c(/C=C2\N=C(c3ccccc3)OC2=O)c2ccccc21
InChIInChI=1S/C20H15ClN2O3/c1-25-12-23-17-10-6-5-9-14(17)15(18(23)21)11-16-20(24)26-19(22-16)13-7-3-2-4-8-13/h2-11H,12H2,1H3/b16-11-
InChIKeyLDXYAOVGVBKBKZ-WJDWOHSUSA-N
XLogP4.24
TPSA52.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.80
LogP ≤ 54.24
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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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 171983480) is (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is COCn1c(Cl)c(/C=C2\N=C(c3ccccc3)OC2=O)c2ccccc21.
What is the InChIKey of (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is LDXYAOVGVBKBKZ-WJDWOHSUSA-N. The full InChI is InChI=1S/C20H15ClN2O3/c1-25-12-23-17-10-6-5-9-14(17)15(18(23)21)11-16-20(24)26-19(22-16)13-7-3-2-4-8-13/h2-11H,12H2,1H3/b16-11-.
What are the key properties of (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 366.80 g/mol, XLogP of 4.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-chloro-1-(methoxymethyl)indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 171983480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).