(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate

C36H51NO5 — CID 102279891

IUPAC(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2cc(-c3ccc(OCCCCCCCCCC)cc3)no2)cc1
InChIInChI=1S/C36H51NO5/c1-3-5-7-9-11-13-15-17-27-39-31-21-19-30(20-22-31)34-29-35(42-37-34)36(38)41-33-25-23-32(24-26-33)40-28-18-16-14-12-10-8-6-4-2/h19-26,29H,3-18,27-28H2,1-2H3
InChIKeyXXIXSPGXMJKIRI-UHFFFAOYSA-N
MW577.81 g/mol
LogP10.60
Rot. Bonds23

About (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate

(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate (PubChem CID 102279891) has the molecular formula C36H51NO5 and a molecular weight of 577.81 g/mol. Its IUPAC name is (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Name(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
PubChem CID102279891
Molecular FormulaC36H51NO5
Molecular Weight577.81 g/mol
Exact Mass577.38
IUPAC Name(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate
SMILESCCCCCCCCCCOc1ccc(OC(=O)c2cc(-c3ccc(OCCCCCCCCCC)cc3)no2)cc1
InChIInChI=1S/C36H51NO5/c1-3-5-7-9-11-13-15-17-27-39-31-21-19-30(20-22-31)34-29-35(42-37-34)36(38)41-33-25-23-32(24-26-33)40-28-18-16-14-12-10-8-6-4-2/h19-26,29H,3-18,27-28H2,1-2H3
InChIKeyXXIXSPGXMJKIRI-UHFFFAOYSA-N
XLogP10.60
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.81
LogP ≤ 510.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[4-[4-[6-[4-[4-(4-nonoxybenzoyl)oxybenzoyl]oxyphenyl]-2-pyridinyl]phenoxy]carbonylphenyl] 4-nonoxybenzoate
CID 100960851
[4-[5-[4-(4-decoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-decoxybenzoate
CID 132607487
[4-[5-[4-(4-nonoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-nonoxybenzoate
CID 101493245
[4-(4-hexoxyphenyl)phenyl] 4-decoxybenzoate
CID 59933307
[4-[5-[4-[4-(4-tetradecoxyphenyl)benzoyl]oxyphenoxy]pentoxy]phenyl] 4-(4-tetradecoxyphenyl)benzoate
CID 122380528
(4-nonoxyphenyl) 4-(4-octoxyphenyl)benzoate
CID 23172652
[4-[5-[4-(4-hexoxybenzoyl)oxyphenyl]-1,2,4-oxadiazol-3-yl]phenyl] 4-hexylbenzoate
CID 102124899
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
phenyl 4-(4-undecoxyphenyl)benzoate
CID 23178776
(4-phenylphenyl) 4-nonoxybenzoate
CID 71386628
[4-(4-ethylphenyl)phenyl] 4-hexoxybenzoate
CID 3769000
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202

Frequently Asked Questions

What is the IUPAC name of (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate?
The IUPAC name of (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate (CID 102279891) is (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate.
What is the SMILES notation for (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate?
The canonical SMILES for (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate is CCCCCCCCCCOc1ccc(OC(=O)c2cc(-c3ccc(OCCCCCCCCCC)cc3)no2)cc1.
What is the InChIKey of (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate?
The InChIKey is XXIXSPGXMJKIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51NO5/c1-3-5-7-9-11-13-15-17-27-39-31-21-19-30(20-22-31)34-29-35(42-37-34)36(38)41-33-25-23-32(24-26-33)40-28-18-16-14-12-10-8-6-4-2/h19-26,29H,3-18,27-28H2,1-2H3.
What are the key properties of (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate?
(4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate has a molecular weight of 577.81 g/mol, XLogP of 10.60, 23 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-decoxyphenyl) 3-(4-decoxyphenyl)-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 102279891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).