methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate

C25H29NO7 — CID 23147507

IUPACmethyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)OC
InChIInChI=1S/C25H29NO7/c1-5-18-19(11-12-20-24(25(27)30-4)26-14-31-20)23(17-9-7-6-8-10-17)22(33-16-29-3)13-21(18)32-15-28-2/h6-10,13-14H,5,11-12,15-16H2,1-4H3
InChIKeyNKYCLQCLHBUPCT-UHFFFAOYSA-N
MW455.51 g/mol
LogP4.44
Rot. Bonds12

About methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate

methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate (PubChem CID 23147507) has the molecular formula C25H29NO7 and a molecular weight of 455.51 g/mol. Its IUPAC name is methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate
PubChem CID23147507
Molecular FormulaC25H29NO7
Molecular Weight455.51 g/mol
Exact Mass455.19
IUPAC Namemethyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate
SMILESCCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)OC
InChIInChI=1S/C25H29NO7/c1-5-18-19(11-12-20-24(25(27)30-4)26-14-31-20)23(17-9-7-6-8-10-17)22(33-16-29-3)13-21(18)32-15-28-2/h6-10,13-14H,5,11-12,15-16H2,1-4H3
InChIKeyNKYCLQCLHBUPCT-UHFFFAOYSA-N
XLogP4.44
TPSA89.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate (CID 23147507) is methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate is CCc1c(OCOC)cc(OCOC)c(-c2ccccc2)c1CCc1ocnc1C(=O)OC.
What is the InChIKey of methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate?
The InChIKey is NKYCLQCLHBUPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO7/c1-5-18-19(11-12-20-24(25(27)30-4)26-14-31-20)23(17-9-7-6-8-10-17)22(33-16-29-3)13-21(18)32-15-28-2/h6-10,13-14H,5,11-12,15-16H2,1-4H3.
What are the key properties of methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate?
methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate has a molecular weight of 455.51 g/mol, XLogP of 4.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-[2-ethyl-3,5-bis(methoxymethoxy)-6-phenylphenyl]ethyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 23147507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).