2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid

C23H23NO5 — CID 10430666

IUPAC2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid
SMILESCC(C)(CCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1)C(=O)O
InChIInChI=1S/C23H23NO5/c1-23(2,22(26)27)13-6-14-28-18-11-9-16(10-12-18)15-19-21(25)29-20(24-19)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,26,27)/b19-15+
InChIKeyWVZOSKHRGWJDRQ-XDJHFCHBSA-N
MW393.44 g/mol
LogP4.30
Rot. Bonds8

About 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid

2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid (PubChem CID 10430666) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid
PubChem CID10430666
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid
SMILESCC(C)(CCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1)C(=O)O
InChIInChI=1S/C23H23NO5/c1-23(2,22(26)27)13-6-14-28-18-11-9-16(10-12-18)15-19-21(25)29-20(24-19)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,26,27)/b19-15+
InChIKeyWVZOSKHRGWJDRQ-XDJHFCHBSA-N
XLogP4.30
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
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

4-[(4-butoxyphenyl)methylidene]-2-phenyl-1,3-oxazol-5-one
CID 3093027
4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]benzoic acid
CID 9313562
4-benzylidene-2-(4-butoxyphenyl)-1,3-oxazol-5-one
CID 3102655
(4Z)-4-[[4-[2-(3-methoxyphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2288862
[4-[(Z)-[2-(4-butoxyphenyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenyl] 2-chlorobenzoate
CID 126010360
(4E)-2-(4-butoxyphenyl)-4-[(4-chlorophenyl)methylidene]-1,3-oxazol-5-one
CID 2301377
(4Z)-4-[(4-phenylmethoxyphenyl)methylidene]-2-(4-phenylphenyl)-1,3-oxazol-5-one
CID 19665278
2-(4-decoxyphenyl)-4-[(4-phenylmethoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 4608824
(4Z)-4-[[4-[2-(2,4-dimethylphenoxy)ethoxy]phenyl]methylidene]-2-phenyl-1,3-oxazol-5-one
CID 2266935
[4-[(Z)-[5-oxo-2-(4-phenylphenyl)-1,3-oxazol-4-ylidene]methyl]phenyl] propanoate
CID 19665311
(4Z)-2-(4-methoxyphenyl)-4-[(4-octoxyphenyl)methylidene]-1,3-oxazol-5-one
CID 6174974
(4Z)-4-[(4-butoxyphenyl)methylidene]-2-(4-propan-2-ylphenyl)-1,3-oxazol-5-one
CID 19668255

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid?
The IUPAC name of 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid (CID 10430666) is 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid.
What is the SMILES notation for 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid?
The canonical SMILES for 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid is CC(C)(CCCOc1ccc(/C=C2/N=C(c3ccccc3)OC2=O)cc1)C(=O)O.
What is the InChIKey of 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid?
The InChIKey is WVZOSKHRGWJDRQ-XDJHFCHBSA-N. The full InChI is InChI=1S/C23H23NO5/c1-23(2,22(26)27)13-6-14-28-18-11-9-16(10-12-18)15-19-21(25)29-20(24-19)17-7-4-3-5-8-17/h3-5,7-12,15H,6,13-14H2,1-2H3,(H,26,27)/b19-15+.
What are the key properties of 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid?
2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid has a molecular weight of 393.44 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-5-[4-[(E)-(5-oxo-2-phenyl-1,3-oxazol-4-ylidene)methyl]phenoxy]pentanoic acid is sourced from PubChem (CID 10430666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).