4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one

C30H30ClNO2 — CID 4536887

IUPAC4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
SMILESCCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccccc4Cl)C(=O)O3)cc2)cc1
InChIInChI=1S/C30H30ClNO2/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)24-17-19-25(20-18-24)29-32-28(30(33)34-29)21-26-11-8-9-12-27(26)31/h8-9,11-21H,2-7,10H2,1H3
InChIKeyVSXGHOITJGZLFG-UHFFFAOYSA-N
MW472.03 g/mol
LogP8.25
Rot. Bonds10

About 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one

4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one (PubChem CID 4536887) has the molecular formula C30H30ClNO2 and a molecular weight of 472.03 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
PubChem CID4536887
Molecular FormulaC30H30ClNO2
Molecular Weight472.03 g/mol
Exact Mass471.20
IUPAC Name4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
SMILESCCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccccc4Cl)C(=O)O3)cc2)cc1
InChIInChI=1S/C30H30ClNO2/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)24-17-19-25(20-18-24)29-32-28(30(33)34-29)21-26-11-8-9-12-27(26)31/h8-9,11-21H,2-7,10H2,1H3
InChIKeyVSXGHOITJGZLFG-UHFFFAOYSA-N
XLogP8.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.03
LogP ≤ 58.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 3534206
2-(4-butylphenyl)-4-(thiophen-2-ylmethylidene)-1,3-oxazol-5-one
CID 3320855
(4Z)-4-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
4-[(2,3-dichlorophenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 3427460
2-(4-butylphenyl)-4-[(4-nitrophenyl)methylidene]-1,3-oxazol-5-one
CID 4211718
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3107322
2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4309969
2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387
2-(4-butoxyphenyl)-4-(naphthalen-1-ylmethylidene)-1,3-oxazol-5-one
CID 4016704
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one (CID 4536887) is 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one is CCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccccc4Cl)C(=O)O3)cc2)cc1.
What is the InChIKey of 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is VSXGHOITJGZLFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClNO2/c1-2-3-4-5-6-7-10-22-13-15-23(16-14-22)24-17-19-25(20-18-24)29-32-28(30(33)34-29)21-26-11-8-9-12-27(26)31/h8-9,11-21H,2-7,10H2,1H3.
What are the key properties of 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 472.03 g/mol, XLogP of 8.25, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 4536887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).