methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

C27H35NO6 — CID 134275807

IUPACmethyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(=O)c1nc(-c2ccccc2)oc1/C=C/C1OC(C)(C)OC1CCCC(=O)OC
InChIInChI=1S/C27H35NO6/c1-5-6-8-14-20(29)25-23(32-26(28-25)19-12-9-7-10-13-19)18-17-22-21(33-27(2,3)34-22)15-11-16-24(30)31-4/h7,9-10,12-13,17-18,21-22H,5-6,8,11,14-16H2,1-4H3/b18-17+
InChIKeyRJESQNUFXLMRFB-ISLYRVAYSA-N
MW469.58 g/mol
LogP5.98
Rot. Bonds12

About methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate

methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (PubChem CID 134275807) has the molecular formula C27H35NO6 and a molecular weight of 469.58 g/mol. Its IUPAC name is methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
PubChem CID134275807
Molecular FormulaC27H35NO6
Molecular Weight469.58 g/mol
Exact Mass469.25
IUPAC Namemethyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
SMILESCCCCCC(=O)c1nc(-c2ccccc2)oc1/C=C/C1OC(C)(C)OC1CCCC(=O)OC
InChIInChI=1S/C27H35NO6/c1-5-6-8-14-20(29)25-23(32-26(28-25)19-12-9-7-10-13-19)18-17-22-21(33-27(2,3)34-22)15-11-16-24(30)31-4/h7,9-10,12-13,17-18,21-22H,5-6,8,11,14-16H2,1-4H3/b18-17+
InChIKeyRJESQNUFXLMRFB-ISLYRVAYSA-N
XLogP5.98
TPSA87.86 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.58
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 134275844
methyl (E,9R)-11-[(4S,5S)-2,2-dimethyl-5-pentyl-1,3-dioxolan-4-yl]-9-hydroxyundec-10-enoate
CID 14191878
methane;methyl (E,5S,6R)-8-(2-hexanoylfuran-3-yl)-5,6-dihydroxyoct-7-enoate;methyl 4-[(4S,5R)-5-[(E)-2-(2-hexanoylfuran-3-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 158597699
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
ethyl 5-[(6-methoxy-6-oxohexyl)amino]-2-phenyl-1,3-oxazole-4-carboxylate
CID 11595643
methyl 8-[(4R,5R)-2,2-dimethyl-5-(6-oxohexyl)-1,3-dioxolan-4-yl]octanoate
CID 10882822
methyl 3-[(4R,5R)-2,2-dimethyl-5-(2-phenylethyl)-1,3-dioxolan-4-yl]prop-2-enoate
CID 91478787
[(E,3S)-1-[3-(8-methoxy-8-oxooctyl)oxiran-2-yl]oct-1-en-3-yl] benzoate
CID 135066312
methyl 3-[(2R,3S)-3-[2-[(4R,5R)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]oxiran-2-yl]propanoate
CID 10938183
ethyl 4-[(4S,5R)-5-[(1E,3E,5Z,7E,9S)-9-hydroxytetradeca-1,3,5,7-tetraenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate
CID 155000484
1-(5-phenyl-1,3,4-oxadiazol-2-yl)pentan-1-one
CID 148946555
methyl 3-[(4S,5R)-5-ethenyl-2,2-dimethyl-1,3-dioxolan-4-yl]propanoate
CID 25265902

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The IUPAC name of methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate (CID 134275807) is methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate.
What is the SMILES notation for methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The canonical SMILES for methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is CCCCCC(=O)c1nc(-c2ccccc2)oc1/C=C/C1OC(C)(C)OC1CCCC(=O)OC.
What is the InChIKey of methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
The InChIKey is RJESQNUFXLMRFB-ISLYRVAYSA-N. The full InChI is InChI=1S/C27H35NO6/c1-5-6-8-14-20(29)25-23(32-26(28-25)19-12-9-7-10-13-19)18-17-22-21(33-27(2,3)34-22)15-11-16-24(30)31-4/h7,9-10,12-13,17-18,21-22H,5-6,8,11,14-16H2,1-4H3/b18-17+.
What are the key properties of methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate?
methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate has a molecular weight of 469.58 g/mol, XLogP of 5.98, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(E)-2-(4-hexanoyl-2-phenyl-1,3-oxazol-5-yl)ethenyl]-2,2-dimethyl-1,3-dioxolan-4-yl]butanoate is sourced from PubChem (CID 134275807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).