(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one

C28H21NO3 — CID 6063070

IUPAC(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C28H21NO3/c1-19-11-13-22(14-12-19)27-29-25(28(30)32-27)17-24-23-10-6-5-9-21(23)15-16-26(24)31-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3/b25-17-
InChIKeyOHJSVQIYUJVIDV-UQQQWYQISA-N
MW419.48 g/mol
LogP6.07
Rot. Bonds5

About (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one

(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one (PubChem CID 6063070) has the molecular formula C28H21NO3 and a molecular weight of 419.48 g/mol. Its IUPAC name is (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
PubChem CID6063070
Molecular FormulaC28H21NO3
Molecular Weight419.48 g/mol
Exact Mass419.15
IUPAC Name(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one
SMILESCc1ccc(C2=N/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1
InChIInChI=1S/C28H21NO3/c1-19-11-13-22(14-12-19)27-29-25(28(30)32-27)17-24-23-10-6-5-9-21(23)15-16-26(24)31-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3/b25-17-
InChIKeyOHJSVQIYUJVIDV-UQQQWYQISA-N
XLogP6.07
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[2-[(2-chlorophenyl)methoxy]naphthalen-1-yl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3098302
(4Z)-4-[[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 19663678
(4Z)-2-(4-methylphenyl)-4-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664483
(3E)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-5-(4-phenylphenyl)furan-2-one
CID 126057645
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(3E)-5-(3,4-dimethylphenyl)-3-[(2-phenylmethoxynaphthalen-1-yl)methylidene]furan-2-one
CID 126059912
(4E)-4-(anthracen-9-ylmethylidene)-2-(3-methylphenyl)-1,3-oxazol-5-one
CID 20834647
(4Z)-2-(2-methylphenyl)-4-[[2-[(4-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19667872
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
4-(anthracen-9-ylmethylidene)-2-(4-chlorophenyl)-1,3-oxazol-5-one
CID 2838749
4-[[3,4-bis(phenylmethoxy)phenyl]methylidene]-2-(2-methylphenyl)-1,3-oxazol-5-one
CID 3562046
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674958

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one (CID 6063070) is (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one is Cc1ccc(C2=N/C(=C\c3c(OCc4ccccc4)ccc4ccccc34)C(=O)O2)cc1.
What is the InChIKey of (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one?
The InChIKey is OHJSVQIYUJVIDV-UQQQWYQISA-N. The full InChI is InChI=1S/C28H21NO3/c1-19-11-13-22(14-12-19)27-29-25(28(30)32-27)17-24-23-10-6-5-9-21(23)15-16-26(24)31-18-20-7-3-2-4-8-20/h2-17H,18H2,1H3/b25-17-.
What are the key properties of (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one?
(4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one has a molecular weight of 419.48 g/mol, XLogP of 6.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-(4-methylphenyl)-4-[(2-phenylmethoxynaphthalen-1-yl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 6063070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).