2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid

C22H22ClNO5 — CID 74850323

IUPAC2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2N=C(C34CC5CC(CC(Cl)(C5)C3)C4)OC2=O)cc1
InChIInChI=1S/C22H22ClNO5/c23-22-9-14-5-15(10-22)8-21(7-14,12-22)20-24-17(19(27)29-20)6-13-1-3-16(4-2-13)28-11-18(25)26/h1-4,6,14-15H,5,7-12H2,(H,25,26)
InChIKeyZEAOJHNPTVUZTQ-UHFFFAOYSA-N
MW415.87 g/mol
LogP4.02
Rot. Bonds5

About 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid

2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid (PubChem CID 74850323) has the molecular formula C22H22ClNO5 and a molecular weight of 415.87 g/mol. Its IUPAC name is 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
PubChem CID74850323
Molecular FormulaC22H22ClNO5
Molecular Weight415.87 g/mol
Exact Mass415.12
IUPAC Name2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C=C2N=C(C34CC5CC(CC(Cl)(C5)C3)C4)OC2=O)cc1
InChIInChI=1S/C22H22ClNO5/c23-22-9-14-5-15(10-22)8-21(7-14,12-22)20-24-17(19(27)29-20)6-13-1-3-16(4-2-13)28-11-18(25)26/h1-4,6,14-15H,5,7-12H2,(H,25,26)
InChIKeyZEAOJHNPTVUZTQ-UHFFFAOYSA-N
XLogP4.02
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.87
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid (CID 74850323) is 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C=C2N=C(C34CC5CC(CC(Cl)(C5)C3)C4)OC2=O)cc1.
What is the InChIKey of 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid?
The InChIKey is ZEAOJHNPTVUZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO5/c23-22-9-14-5-15(10-22)8-21(7-14,12-22)20-24-17(19(27)29-20)6-13-1-3-16(4-2-13)28-11-18(25)26/h1-4,6,14-15H,5,7-12H2,(H,25,26).
What are the key properties of 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid?
2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid has a molecular weight of 415.87 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(3-chloro-1-adamantyl)-5-oxo-1,3-oxazol-4-ylidene]methyl]phenoxy]acetic acid is sourced from PubChem (CID 74850323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).