(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

C27H22N2O4 — CID 56688651

IUPAC(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1cccc(OCCn2cc(/C=C3/N=C(c4ccccc4)OC3=O)c3ccccc32)c1
InChIInChI=1S/C27H22N2O4/c1-31-21-10-7-11-22(17-21)32-15-14-29-18-20(23-12-5-6-13-25(23)29)16-24-27(30)33-26(28-24)19-8-3-2-4-9-19/h2-13,16-18H,14-15H2,1H3/b24-16+
InChIKeyHYLABUKGCJSZNI-LFVJCYFKSA-N
MW438.48 g/mol
LogP5.07
Rot. Bonds7

About (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one

(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (PubChem CID 56688651) has the molecular formula C27H22N2O4 and a molecular weight of 438.48 g/mol. Its IUPAC name is (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
PubChem CID56688651
Molecular FormulaC27H22N2O4
Molecular Weight438.48 g/mol
Exact Mass438.16
IUPAC Name(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
SMILESCOc1cccc(OCCn2cc(/C=C3/N=C(c4ccccc4)OC3=O)c3ccccc32)c1
InChIInChI=1S/C27H22N2O4/c1-31-21-10-7-11-22(17-21)32-15-14-29-18-20(23-12-5-6-13-25(23)29)16-24-27(30)33-26(28-24)19-8-3-2-4-9-19/h2-13,16-18H,14-15H2,1H3/b24-16+
InChIKeyHYLABUKGCJSZNI-LFVJCYFKSA-N
XLogP5.07
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.48
LogP ≤ 55.07
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-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
(5E)-5-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-sulfanylidene-1,3-thiazolidin-4-one
CID 1352124
4-[[5-methoxy-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 4280278
4-[[3-ethoxy-4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3574561
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
2-(3,4-dimethoxyphenyl)-4-[(1-methylindol-3-yl)methylidene]-1,3-oxazol-5-one
CID 73399454
(4Z)-4-[(2-iodophenyl)methylidene]-2-(3-methoxyphenyl)-1,3-oxazol-5-one
CID 55346702
(4E)-2-(3-methoxyphenyl)-4-[(3-methoxy-2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6488544
5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propan-2-yl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 1345836
(6E)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-methylsulfonyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 46252346
(6Z)-5-imino-6-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-propyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
CID 6538691
4-[[1-[(2-nitrophenyl)methyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3835932

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The IUPAC name of (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one (CID 56688651) is (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one.
What is the SMILES notation for (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The canonical SMILES for (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is COc1cccc(OCCn2cc(/C=C3/N=C(c4ccccc4)OC3=O)c3ccccc32)c1.
What is the InChIKey of (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
The InChIKey is HYLABUKGCJSZNI-LFVJCYFKSA-N. The full InChI is InChI=1S/C27H22N2O4/c1-31-21-10-7-11-22(17-21)32-15-14-29-18-20(23-12-5-6-13-25(23)29)16-24-27(30)33-26(28-24)19-8-3-2-4-9-19/h2-13,16-18H,14-15H2,1H3/b24-16+.
What are the key properties of (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one?
(4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one has a molecular weight of 438.48 g/mol, XLogP of 5.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[1-[2-(3-methoxyphenoxy)ethyl]indol-3-yl]methylidene]-2-phenyl-1,3-oxazol-5-one is sourced from PubChem (CID 56688651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).