(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one

C27H39NO2 — CID 10070106

IUPAC(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)co1
InChIInChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-28-25(23-30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-
InChIKeyKOOKQMBHKMEODJ-KTKRTIGZSA-N
MW409.61 g/mol
LogP8.56
Rot. Bonds17

About (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one

(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one (PubChem CID 10070106) has the molecular formula C27H39NO2 and a molecular weight of 409.61 g/mol. Its IUPAC name is (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one.

Molecular Properties

Compound Name(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
PubChem CID10070106
Molecular FormulaC27H39NO2
Molecular Weight409.61 g/mol
Exact Mass409.30
IUPAC Name(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one
SMILESCCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)co1
InChIInChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-28-25(23-30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-
InChIKeyKOOKQMBHKMEODJ-KTKRTIGZSA-N
XLogP8.56
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.61
LogP ≤ 58.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Diphenyloxazole
CID 168750
2-(7-Phenylheptanoyl)oxazole-4-carbonitrile
CID 25147546
4-Phenyl-1,3-oxazole
CID 589279
5-Methyl-4-phenyl-1,3-oxazole-2-carboxamide
CID 2739606
1-(4-Methyloxazol-2-yl)-7-phenylheptan-1-one
CID 44554442
2-(7-Phenylheptanoyl)oxazole-4-carbaldehyde
CID 44554445
1-(4-Acetyloxazol-2-yl)-7-phenylheptan-1-one
CID 44554446
7-Phenyl-1-(4-phenyloxazol-2-yl)heptan-1-one
CID 44554614
7-Phenyl-1-(4-(trifluoromethyl)oxazol-2-yl)heptan-1-one
CID 44554787
2-Amino-2-[2-[4-[4-(2-ethyl-1,3-oxazol-4-yl)phenyl]phenyl]ethyl]propane-1,3-diol;hydrochloride
CID 71487023
4-Methyl-2-phenyl-1,3-oxazole
CID 594333
2-Amino-2-(2-(4'-(2-propyloxazol-4-yl)-(1,1'-biphenyl)-4-yl)ethyl)propane-1,3-diol
CID 71487030

Frequently Asked Questions

What is the IUPAC name of (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The IUPAC name of (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one (CID 10070106) is (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one.
What is the SMILES notation for (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The canonical SMILES for (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one is CCCCCCCC/C=C\CCCCCCCC(=O)c1nc(-c2ccccc2)co1.
What is the InChIKey of (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
The InChIKey is KOOKQMBHKMEODJ-KTKRTIGZSA-N. The full InChI is InChI=1S/C27H39NO2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-22-26(29)27-28-25(23-30-27)24-20-17-16-18-21-24/h9-10,16-18,20-21,23H,2-8,11-15,19,22H2,1H3/b10-9-.
What are the key properties of (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one?
(Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one has a molecular weight of 409.61 g/mol, XLogP of 8.56, 17 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-(4-phenyl-1,3-oxazol-2-yl)octadec-9-en-1-one is sourced from PubChem (CID 10070106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).