(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

C27H25NO3 — CID 19668400

IUPAC(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(COc2ccccc2/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)c1
InChIInChI=1S/C27H25NO3/c1-18(2)21-11-13-22(14-12-21)26-28-24(27(29)31-26)16-23-9-4-5-10-25(23)30-17-20-8-6-7-19(3)15-20/h4-16,18H,17H2,1-3H3/b24-16-
InChIKeyHQQRFJXWACFHMS-JLPGSUDCSA-N
MW411.50 g/mol
LogP6.04
Rot. Bonds6

About (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one

(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (PubChem CID 19668400) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
PubChem CID19668400
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
SMILESCc1cccc(COc2ccccc2/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)c1
InChIInChI=1S/C27H25NO3/c1-18(2)21-11-13-22(14-12-21)26-28-24(27(29)31-26)16-23-9-4-5-10-25(23)30-17-20-8-6-7-19(3)15-20/h4-16,18H,17H2,1-3H3/b24-16-
InChIKeyHQQRFJXWACFHMS-JLPGSUDCSA-N
XLogP6.04
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one with MolForge

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Related Compounds

(4Z)-4-[[2-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668583
(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-naphthalen-2-yl-1,3-oxazol-5-one
CID 19674958
(4Z)-2-(4-methylphenyl)-4-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19664483
(4Z)-2-(2-chloro-5-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19672180
N-[4-[(4Z)-4-[[3-methoxy-2-[(3-methylphenyl)methoxy]phenyl]methylidene]-5-oxo-1,3-oxazol-2-yl]phenyl]acetamide
CID 19666674
(4Z)-2-(2-chloro-4-nitrophenyl)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-1,3-oxazol-5-one
CID 19674120
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(3-methylphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668263
(4Z)-4-[[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668414
(4E)-2-(3-methoxyphenyl)-4-[(2-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2180782
2-[2-[(Z)-[2-(3-methylphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetate
CID 9312908
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The IUPAC name of (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one (CID 19668400) is (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one.
What is the SMILES notation for (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The canonical SMILES for (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is Cc1cccc(COc2ccccc2/C=C2\N=C(c3ccc(C(C)C)cc3)OC2=O)c1.
What is the InChIKey of (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
The InChIKey is HQQRFJXWACFHMS-JLPGSUDCSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18(2)21-11-13-22(14-12-21)26-28-24(27(29)31-26)16-23-9-4-5-10-25(23)30-17-20-8-6-7-19(3)15-20/h4-16,18H,17H2,1-3H3/b24-16-.
What are the key properties of (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one?
(4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one has a molecular weight of 411.50 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[[2-[(3-methylphenyl)methoxy]phenyl]methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one is sourced from PubChem (CID 19668400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).