2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one

C25H29NO3 — CID 3107322

IUPAC2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccccc1C=C1N=C(c2ccc(C(C)(C)C)cc2)OC1=O
InChIInChI=1S/C25H29NO3/c1-5-6-9-16-28-22-11-8-7-10-19(22)17-21-24(27)29-23(26-21)18-12-14-20(15-13-18)25(2,3)4/h7-8,10-15,17H,5-6,9,16H2,1-4H3
InChIKeyNXEMKYNCBZMMHN-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.90
Rot. Bonds7

About 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one

2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (PubChem CID 3107322) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.

Molecular Properties

Compound Name2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
PubChem CID3107322
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Name2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one
SMILESCCCCCOc1ccccc1C=C1N=C(c2ccc(C(C)(C)C)cc2)OC1=O
InChIInChI=1S/C25H29NO3/c1-5-6-9-16-28-22-11-8-7-10-19(22)17-21-24(27)29-23(26-21)18-12-14-20(15-13-18)25(2,3)4/h7-8,10-15,17H,5-6,9,16H2,1-4H3
InChIKeyNXEMKYNCBZMMHN-UHFFFAOYSA-N
XLogP5.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-[(2-heptoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 5285236
4-[(2-butoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 4203564
(4E)-4-[(2-butoxyphenyl)methylidene]-2-(4-fluorophenyl)-1,3-oxazol-5-one
CID 2199088
(4Z)-2-(4-phenylphenyl)-4-[(2-propoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19665303
2-(3-chlorophenyl)-4-[(2-heptoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4309969
(4E)-4-[(2-ethoxyphenyl)methylidene]-2-(4-methylphenyl)-1,3-oxazol-5-one
CID 6269498
(4Z)-4-[(2-butoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671930
2-(4-tert-butylphenyl)-4-[(2,4-diethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 5179654
2-(4-tert-butylphenyl)-4-[(2,3-dimethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 3351746
2-(4-butoxyphenyl)-4-[(2-fluorophenyl)methylidene]-1,3-oxazol-5-one
CID 3102660
(4Z)-2-(2-bromophenyl)-4-[(2-butoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 19669487
(4Z)-4-[(2-methoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 6514787

Frequently Asked Questions

What is the IUPAC name of 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The IUPAC name of 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one (CID 3107322) is 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one.
What is the SMILES notation for 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The canonical SMILES for 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is CCCCCOc1ccccc1C=C1N=C(c2ccc(C(C)(C)C)cc2)OC1=O.
What is the InChIKey of 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
The InChIKey is NXEMKYNCBZMMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-5-6-9-16-28-22-11-8-7-10-19(22)17-21-24(27)29-23(26-21)18-12-14-20(15-13-18)25(2,3)4/h7-8,10-15,17H,5-6,9,16H2,1-4H3.
What are the key properties of 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one?
2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one has a molecular weight of 391.51 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-tert-butylphenyl)-4-[(2-pentoxyphenyl)methylidene]-1,3-oxazol-5-one is sourced from PubChem (CID 3107322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).