1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one

C17H21NO2 — CID 11991888

IUPAC1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C17H21NO2/c1-14-13-18-17(20-14)16(19)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyPBGYMEUYJWSKDY-UHFFFAOYSA-N
MW271.36 g/mol
LogP4.36
Rot. Bonds8

About 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one

1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one (PubChem CID 11991888) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
PubChem CID11991888
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one
SMILESCc1cnc(C(=O)CCCCCCc2ccccc2)o1
InChIInChI=1S/C17H21NO2/c1-14-13-18-17(20-14)16(19)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3
InChIKeyPBGYMEUYJWSKDY-UHFFFAOYSA-N
XLogP4.36
TPSA43.10 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The IUPAC name of 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one (CID 11991888) is 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one.
What is the SMILES notation for 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The canonical SMILES for 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one is Cc1cnc(C(=O)CCCCCCc2ccccc2)o1.
What is the InChIKey of 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
The InChIKey is PBGYMEUYJWSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-14-13-18-17(20-14)16(19)12-8-3-2-5-9-15-10-6-4-7-11-15/h4,6-7,10-11,13H,2-3,5,8-9,12H2,1H3.
What are the key properties of 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one?
1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one has a molecular weight of 271.36 g/mol, XLogP of 4.36, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-1,3-oxazol-2-yl)-7-phenylheptan-1-one is sourced from PubChem (CID 11991888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).