2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid

C23H24ClNO5 — CID 11502868

IUPAC2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(OCCCc2cc(-c3ccc(Cl)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C23H24ClNO5/c1-3-23(2,22(26)27)29-19-12-10-18(11-13-19)28-14-4-5-20-15-21(25-30-20)16-6-8-17(24)9-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyUUYFRDDBQFTPEZ-UHFFFAOYSA-N
MW429.90 g/mol
LogP5.64
Rot. Bonds10

About 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid

2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid (PubChem CID 11502868) has the molecular formula C23H24ClNO5 and a molecular weight of 429.90 g/mol. Its IUPAC name is 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
PubChem CID11502868
Molecular FormulaC23H24ClNO5
Molecular Weight429.90 g/mol
Exact Mass429.13
IUPAC Name2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(OCCCc2cc(-c3ccc(Cl)cc3)no2)cc1)C(=O)O
InChIInChI=1S/C23H24ClNO5/c1-3-23(2,22(26)27)29-19-12-10-18(11-13-19)28-14-4-5-20-15-21(25-30-20)16-6-8-17(24)9-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,26,27)
InChIKeyUUYFRDDBQFTPEZ-UHFFFAOYSA-N
XLogP5.64
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.90
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-2-[4-[3-[3-(4-methylphenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]butanal
CID 89295587
3-(4-chlorophenyl)-5-[(4-methylphenoxy)methyl]-1,2-oxazole
CID 118321395
2-methyl-2-[4-[[3-(4-phenylphenyl)-1,2-oxazol-5-yl]methoxy]phenoxy]propanoic acid
CID 11502852
5-(chloromethyl)-3-(4-pentoxyphenyl)-1,2-oxazole
CID 57498270
[3-(4-butoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892869
2-[3-(4-ethoxyphenyl)-1,2-oxazol-5-yl]acetic acid
CID 82295661
ethyl 2-methyl-2-[4-[3-(3-phenyl-1,2-oxazol-5-yl)propyl]phenoxy]propanoate
CID 59667385
[3-(4-propoxyphenyl)-1,2-oxazol-5-yl]methyl carbamate
CID 46892868
methyl 2-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]acetate
CID 131857629
ethyl 4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]benzoate
CID 5271188
[2-(methylamino)-2-oxoethyl] N-[4-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]butyl]carbamate
CID 67396874
5-chloro-3-(4-propoxyphenyl)-1,2-oxazole
CID 80646468

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid (CID 11502868) is 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid is CCC(C)(Oc1ccc(OCCCc2cc(-c3ccc(Cl)cc3)no2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid?
The InChIKey is UUYFRDDBQFTPEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClNO5/c1-3-23(2,22(26)27)29-19-12-10-18(11-13-19)28-14-4-5-20-15-21(25-30-20)16-6-8-17(24)9-7-16/h6-13,15H,3-5,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid?
2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid has a molecular weight of 429.90 g/mol, XLogP of 5.64, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]propoxy]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 11502868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).