methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate

C18H21NO4 — CID 11991809

IUPACmethyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C18H21NO4/c1-22-18(21)16-13-19-17(23-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyBIKPWTFTYRRSPI-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.84
Rot. Bonds9

About methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate

methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate (PubChem CID 11991809) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate
PubChem CID11991809
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namemethyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate
SMILESCOC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C18H21NO4/c1-22-18(21)16-13-19-17(23-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyBIKPWTFTYRRSPI-UHFFFAOYSA-N
XLogP3.84
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate?
The IUPAC name of methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate (CID 11991809) is methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate.
What is the SMILES notation for methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate?
The canonical SMILES for methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate is COC(=O)c1cnc(C(=O)CCCCCCc2ccccc2)o1.
What is the InChIKey of methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate?
The InChIKey is BIKPWTFTYRRSPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-22-18(21)16-13-19-17(23-16)15(20)12-8-3-2-5-9-14-10-6-4-7-11-14/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3.
What are the key properties of methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate?
methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.84, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(7-phenylheptanoyl)-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 11991809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).