1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate

C35H41NO4 — CID 67561977

IUPAC1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate
SMILESCCCCCCCCC(Oc1ccccc1)C(=O)OC(CC)c1cc(C(c2ccccc2)c2ccccc2)on1
InChIInChI=1S/C35H41NO4/c1-3-5-6-7-8-18-25-32(38-29-23-16-11-17-24-29)35(37)39-31(4-2)30-26-33(40-36-30)34(27-19-12-9-13-20-27)28-21-14-10-15-22-28/h9-17,19-24,26,31-32,34H,3-8,18,25H2,1-2H3
InChIKeyXEVNCKICMUSSER-UHFFFAOYSA-N
MW539.72 g/mol
LogP9.05
Rot. Bonds16

About 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate

1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate (PubChem CID 67561977) has the molecular formula C35H41NO4 and a molecular weight of 539.72 g/mol. Its IUPAC name is 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate.

Molecular Properties

Compound Name1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate
PubChem CID67561977
Molecular FormulaC35H41NO4
Molecular Weight539.72 g/mol
Exact Mass539.30
IUPAC Name1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate
SMILESCCCCCCCCC(Oc1ccccc1)C(=O)OC(CC)c1cc(C(c2ccccc2)c2ccccc2)on1
InChIInChI=1S/C35H41NO4/c1-3-5-6-7-8-18-25-32(38-29-23-16-11-17-24-29)35(37)39-31(4-2)30-26-33(40-36-30)34(27-19-12-9-13-20-27)28-21-14-10-15-22-28/h9-17,19-24,26,31-32,34H,3-8,18,25H2,1-2H3
InChIKeyXEVNCKICMUSSER-UHFFFAOYSA-N
XLogP9.05
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.72
LogP ≤ 59.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-phenoxydecanoate
CID 101000092
1,3-dioxopropan-2-yl 2-phenoxydecanoate
CID 141224781
2-phenoxyhexadecanethioic S-acid
CID 142789333
potassium 2-phenoxyundecanoate
CID 70350230
sodium 2-phenoxyoctadecanoate
CID 141463853
1-phenylpentyl 2-octyldecanoate
CID 129279318
1-phenylpentyl 2-hexyloctanoate
CID 129279315
1-phenylpentyl 2-decyldodecanoate
CID 129279378
ethyl 2-(4-phenylphenoxy)heptanoate
CID 154127822
(2R)-2-phenoxyhexanoic acid
CID 71401043
bis(1-phenyloctyl) carbonate
CID 67179048
ethyl 2-(3-nitrophenoxy)tetradecanoate
CID 14122414

Frequently Asked Questions

What is the IUPAC name of 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate?
The IUPAC name of 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate (CID 67561977) is 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate.
What is the SMILES notation for 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate?
The canonical SMILES for 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate is CCCCCCCCC(Oc1ccccc1)C(=O)OC(CC)c1cc(C(c2ccccc2)c2ccccc2)on1.
What is the InChIKey of 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate?
The InChIKey is XEVNCKICMUSSER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41NO4/c1-3-5-6-7-8-18-25-32(38-29-23-16-11-17-24-29)35(37)39-31(4-2)30-26-33(40-36-30)34(27-19-12-9-13-20-27)28-21-14-10-15-22-28/h9-17,19-24,26,31-32,34H,3-8,18,25H2,1-2H3.
What are the key properties of 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate?
1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate has a molecular weight of 539.72 g/mol, XLogP of 9.05, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-benzhydryl-1,2-oxazol-3-yl)propyl 2-phenoxydecanoate is sourced from PubChem (CID 67561977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).