ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate

C27H31NO3 — CID 147291993

IUPACethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESC=CCCC(C)Cc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)OCC)cc1
InChIInChI=1S/C27H31NO3/c1-5-7-10-19(3)17-25-20(4)28-31-27(25)22-15-13-21(14-16-22)24-12-9-8-11-23(24)18-26(29)30-6-2/h5,8-9,11-16,19H,1,6-7,10,17-18H2,2-4H3
InChIKeyCUJKJAJPCQSSTI-UHFFFAOYSA-N
MW417.55 g/mol
LogP6.57
Rot. Bonds10

About ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate

ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate (PubChem CID 147291993) has the molecular formula C27H31NO3 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
PubChem CID147291993
Molecular FormulaC27H31NO3
Molecular Weight417.55 g/mol
Exact Mass417.23
IUPAC Nameethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate
SMILESC=CCCC(C)Cc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)OCC)cc1
InChIInChI=1S/C27H31NO3/c1-5-7-10-19(3)17-25-20(4)28-31-27(25)22-15-13-21(14-16-22)24-12-9-8-11-23(24)18-26(29)30-6-2/h5,8-9,11-16,19H,1,6-7,10,17-18H2,2-4H3
InChIKeyCUJKJAJPCQSSTI-UHFFFAOYSA-N
XLogP6.57
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 56.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate with MolForge

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Related Compounds

ethyl 2-[2-[4-[4-(5-hydroxypentan-2-ylamino)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 66582070
ethyl 3-[4-[4-[4-[4-(3-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]propanoate
CID 149335806
2-[2-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetic acid
CID 58539545
1-[1-[4-[4-[4-[4-(2-chlorophenyl)-2-methylbutyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropyl]propan-2-one
CID 159600033
ethyl 2-[4-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539711
ethyl 2-[2-[[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]methyl]phenyl]acetate
CID 58539594
ethyl 2-[3-[4-[3-methyl-4-[2-oxo-2-[(1R)-1-phenylethoxy]ethyl]-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539682
ethyl 2-[4-[4-[4-(2,2-difluoro-4-phenylbutyl)-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 66578360
ethyl 1-[4-[4-[3-methyl-4-(2-methyl-3-phenylsulfanylpropyl)-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 158210025
ethyl 2-[3-[4-[4-[2-[1-(2-chlorophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]-4-methoxyphenyl]acetate
CID 58539662
ethyl 2-(4-phenylphenyl)acetate;2-(2-phenylphenyl)acetic acid
CID 70442423
ethyl 2-[4-[4-[4-[2-[(1R)-1-(3,5-dibromophenyl)ethoxy]-2-oxoethyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]acetate
CID 58539348

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The IUPAC name of ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate (CID 147291993) is ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate.
What is the SMILES notation for ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The canonical SMILES for ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate is C=CCCC(C)Cc1c(C)noc1-c1ccc(-c2ccccc2CC(=O)OCC)cc1.
What is the InChIKey of ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
The InChIKey is CUJKJAJPCQSSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31NO3/c1-5-7-10-19(3)17-25-20(4)28-31-27(25)22-15-13-21(14-16-22)24-12-9-8-11-23(24)18-26(29)30-6-2/h5,8-9,11-16,19H,1,6-7,10,17-18H2,2-4H3.
What are the key properties of ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate?
ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate has a molecular weight of 417.55 g/mol, XLogP of 6.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-[3-methyl-4-(2-methylhex-5-enyl)-1,2-oxazol-5-yl]phenyl]phenyl]acetate is sourced from PubChem (CID 147291993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).