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

C32H35NO4 — CID 3534206

IUPAC4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
SMILESCCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccc(OC)c(OC)c4)C(=O)O3)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-4-5-6-7-8-9-10-23-11-14-25(15-12-23)26-16-18-27(19-17-26)31-33-28(32(34)37-31)21-24-13-20-29(35-2)30(22-24)36-3/h11-22H,4-10H2,1-3H3
InChIKeyQVAWMUVQNRSRRL-UHFFFAOYSA-N
MW497.64 g/mol
LogP7.62
Rot. Bonds12

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

4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one (PubChem CID 3534206) has the molecular formula C32H35NO4 and a molecular weight of 497.64 g/mol. Its IUPAC name is 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one.

Molecular Properties

Compound Name4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
PubChem CID3534206
Molecular FormulaC32H35NO4
Molecular Weight497.64 g/mol
Exact Mass497.26
IUPAC Name4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
SMILESCCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccc(OC)c(OC)c4)C(=O)O3)cc2)cc1
InChIInChI=1S/C32H35NO4/c1-4-5-6-7-8-9-10-23-11-14-25(15-12-23)26-16-18-27(19-17-26)31-33-28(32(34)37-31)21-24-13-20-29(35-2)30(22-24)36-3/h11-22H,4-10H2,1-3H3
InChIKeyQVAWMUVQNRSRRL-UHFFFAOYSA-N
XLogP7.62
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 57.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-(4-butylphenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5233387
(4Z)-2-(4-hexoxyphenyl)-4-[(3-methoxy-4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 170458914
(4Z)-4-[(3-butoxy-4-methoxyphenyl)methylidene]-2-(4-methoxyphenyl)-1,3-oxazol-5-one
CID 9312672
(4E)-2-(4-ethoxyphenyl)-4-[(4-hexoxy-3-methoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2436579
(4Z)-4-[(4-bromophenyl)methylidene]-2-(4-hexylphenyl)-1,3-oxazol-5-one
CID 6297754
(4Z)-4-[(3,4-dimethoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 806042
2-(4-chlorophenyl)-4-[(3,4-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 2826486
(4Z)-2-(4-butoxyphenyl)-4-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1,3-oxazol-5-one
CID 126010683
(4Z)-4-[(4-ethoxy-3-methoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 920418
(4Z)-2-(4-butylphenyl)-4-[(3-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 6277820
4-[(2-chlorophenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one
CID 4536887
[2-methoxy-4-[(E)-[2-(4-methoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] butanoate
CID 6488436

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The IUPAC name of 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one (CID 3534206) is 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one.
What is the SMILES notation for 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The canonical SMILES for 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one is CCCCCCCCc1ccc(-c2ccc(C3=NC(=Cc4ccc(OC)c(OC)c4)C(=O)O3)cc2)cc1.
What is the InChIKey of 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
The InChIKey is QVAWMUVQNRSRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO4/c1-4-5-6-7-8-9-10-23-11-14-25(15-12-23)26-16-18-27(19-17-26)31-33-28(32(34)37-31)21-24-13-20-29(35-2)30(22-24)36-3/h11-22H,4-10H2,1-3H3.
What are the key properties of 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one?
4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one has a molecular weight of 497.64 g/mol, XLogP of 7.62, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dimethoxyphenyl)methylidene]-2-[4-(4-octylphenyl)phenyl]-1,3-oxazol-5-one is sourced from PubChem (CID 3534206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).