6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid

C29H29NO4 — CID 10343994

IUPAC6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(OCCCCCC(=O)O)cc3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO4/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)34-29(30-27)24-15-17-25(18-16-24)33-19-5-3-4-6-26(31)32/h7-18H,3-6,19H2,1-2H3,(H,31,32)
InChIKeyWMNDQIQSDXVJRU-UHFFFAOYSA-N
MW455.55 g/mol
LogP7.32
Rot. Bonds10

About 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid

6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid (PubChem CID 10343994) has the molecular formula C29H29NO4 and a molecular weight of 455.55 g/mol. Its IUPAC name is 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid
PubChem CID10343994
Molecular FormulaC29H29NO4
Molecular Weight455.55 g/mol
Exact Mass455.21
IUPAC Name6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid
SMILESCc1ccc(-c2nc(-c3ccc(OCCCCCC(=O)O)cc3)oc2-c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29NO4/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)34-29(30-27)24-15-17-25(18-16-24)33-19-5-3-4-6-26(31)32/h7-18H,3-6,19H2,1-2H3,(H,31,32)
InChIKeyWMNDQIQSDXVJRU-UHFFFAOYSA-N
XLogP7.32
TPSA72.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.55
LogP ≤ 57.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]acetate
CID 10002638
4-[4-(4-methylphenyl)phenoxy]butanoic acid
CID 22680200
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163
2-[5-[6-(4,5-diphenyl-1,3-oxazol-2-yl)naphthalen-2-yl]oxypentyl]propanedioic acid
CID 10347082
9-(4-phenylphenoxy)nonanoic acid
CID 66874790
6-[3-(4-methylphenoxy)propylsulfanyl]hexanoic acid
CID 117098039
5-[3-(4-methylphenoxy)propylsulfanyl]pentanoic acid
CID 117097925
dodecanedioic acid;1,4-xylene
CID 66586315
9-phenoxynonanoic acid
CID 15887638
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
7-(4-formylphenoxy)heptanoic acid
CID 169448959
2-(4-butoxyphenyl)-5-methyl-1,3-oxazole-4-carboxylic acid
CID 62233003

Frequently Asked Questions

What is the IUPAC name of 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid?
The IUPAC name of 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid (CID 10343994) is 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid is Cc1ccc(-c2nc(-c3ccc(OCCCCCC(=O)O)cc3)oc2-c2ccc(C)cc2)cc1.
What is the InChIKey of 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid?
The InChIKey is WMNDQIQSDXVJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29NO4/c1-20-7-11-22(12-8-20)27-28(23-13-9-21(2)10-14-23)34-29(30-27)24-15-17-25(18-16-24)33-19-5-3-4-6-26(31)32/h7-18H,3-6,19H2,1-2H3,(H,31,32).
What are the key properties of 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid?
6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid has a molecular weight of 455.55 g/mol, XLogP of 7.32, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[4,5-bis(4-methylphenyl)-1,3-oxazol-2-yl]phenoxy]hexanoic acid is sourced from PubChem (CID 10343994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).