ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate

C26H31NO4 — CID 18958911

IUPACethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C2=NC(C)(C)CO2)cc1)C(=O)OCC
InChIInChI=1S/C26H31NO4/c1-5-9-23(28)22(25(29)30-6-2)16-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-27-26(3,4)17-31-24/h7-8,10-15,22H,5-6,9,16-17H2,1-4H3
InChIKeyAKAYRRQMASYJCU-UHFFFAOYSA-N
MW421.54 g/mol
LogP5.00
Rot. Bonds9

About ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate

ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate (PubChem CID 18958911) has the molecular formula C26H31NO4 and a molecular weight of 421.54 g/mol. Its IUPAC name is ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate.

Molecular Properties

Compound Nameethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate
PubChem CID18958911
Molecular FormulaC26H31NO4
Molecular Weight421.54 g/mol
Exact Mass421.23
IUPAC Nameethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate
SMILESCCCC(=O)C(Cc1ccc(-c2ccccc2C2=NC(C)(C)CO2)cc1)C(=O)OCC
InChIInChI=1S/C26H31NO4/c1-5-9-23(28)22(25(29)30-6-2)16-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-27-26(3,4)17-31-24/h7-8,10-15,22H,5-6,9,16-17H2,1-4H3
InChIKeyAKAYRRQMASYJCU-UHFFFAOYSA-N
XLogP5.00
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4,4-dimethyl-2-[2-(4-methylphenyl)phenyl]-5H-1,3-oxazole
CID 688301
methyl 2-[4-(2-ethoxycarbonyl-3-oxoheptyl)phenyl]benzoate
CID 10408444
methyl 2-benzyl-3-oxohexanoate
CID 10847297
ethyl 2-[[3-chloro-4-(2-cyanophenyl)phenyl]methyl]-3-oxohexanoate
CID 57460894
ethyl (2R)-2-benzyl-3-oxopentanoate
CID 102294334
ethyl (2R)-2-benzyl-3-oxononanoate
CID 102294335
1-O-ethyl 6-O-methyl (2R)-2-benzyl-3-oxohexanedioate
CID 102294330
(2S)-2-benzyl-3-ethoxy-3-oxopropanoic acid
CID 879209
ethyl 2-[[4-[2-[methyl(pyridin-2-yl)amino]ethoxy]phenyl]methyl]-3-oxohexanoate
CID 11315503
2-benzyl-3-ethoxy-3-oxopropanoic acid;ethane
CID 91542343
ethyl (2S)-2-[(4-methylphenyl)methyl]-3-oxobutanoate
CID 30469853
ethyl 2-[[4-(2-cyanophenyl)-2-(trifluoromethyl)phenyl]methyl]-3-oxohexanoate
CID 67008441

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate?
The IUPAC name of ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate (CID 18958911) is ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate.
What is the SMILES notation for ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate?
The canonical SMILES for ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate is CCCC(=O)C(Cc1ccc(-c2ccccc2C2=NC(C)(C)CO2)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate?
The InChIKey is AKAYRRQMASYJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO4/c1-5-9-23(28)22(25(29)30-6-2)16-18-12-14-19(15-13-18)20-10-7-8-11-21(20)24-27-26(3,4)17-31-24/h7-8,10-15,22H,5-6,9,16-17H2,1-4H3.
What are the key properties of ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate?
ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate has a molecular weight of 421.54 g/mol, XLogP of 5.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[4-[2-(4,4-dimethyl-5H-1,3-oxazol-2-yl)phenyl]phenyl]methyl]-3-oxohexanoate is sourced from PubChem (CID 18958911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).