1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

C23H22N2O2 — CID 58956226

IUPAC1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILES[C-]#[N+]c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIInChI=1S/C23H22N2O2/c1-24-20-14-9-13-19(16-20)22-17-25-23(27-22)21(26)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2
InChIKeyHYJVZYAEYFDJQY-UHFFFAOYSA-N
MW358.44 g/mol
LogP6.27
Rot. Bonds9

About 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one

1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (PubChem CID 58956226) has the molecular formula C23H22N2O2 and a molecular weight of 358.44 g/mol. Its IUPAC name is 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.

Molecular Properties

Compound Name1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
PubChem CID58956226
Molecular FormulaC23H22N2O2
Molecular Weight358.44 g/mol
Exact Mass358.17
IUPAC Name1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one
SMILES[C-]#[N+]c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1
InChIInChI=1S/C23H22N2O2/c1-24-20-14-9-13-19(16-20)22-17-25-23(27-22)21(26)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2
InChIKeyHYJVZYAEYFDJQY-UHFFFAOYSA-N
XLogP6.27
TPSA47.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.44
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-phenyl-1-(5-phenyl-1,3-oxazol-2-yl)heptan-1-one
CID 11279040
1-[5-[2-(methylideneamino)phenyl]-1,3-oxazol-2-yl]-7-phenylheptan-1-one
CID 118402576
1-(4-isocyano-1,3-oxazol-2-yl)-7-phenylheptan-1-one
CID 58369509
1-(5-phenyl-1,3-oxazol-2-yl)butan-1-one
CID 10943870
(E)-N-carbamoyl-3-[2-(7-phenylheptanoyl)-1,3-oxazol-5-yl]prop-2-enamide
CID 71047653
N-(4-phenylbutyl)-3-(5-phenyl-1,3-oxazol-2-yl)propanamide
CID 18138486
7-(2-methylphenyl)-1-(5-pyridin-2-yl-1,3-oxazol-2-yl)heptan-1-one
CID 16735381
15-phenylpentadecanoic acid
CID 2737151
1-(5-pyridin-2-yl-1,3-oxazol-2-yl)nonan-1-one
CID 11426192
1-[6-(2-fluorophenyl)-[1,3]oxazolo[4,5-b]pyridin-2-yl]-6-pyridin-4-ylhexan-1-one
CID 122698292
7-phenyl-1-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)heptan-1-one
CID 24951001
7-phenyl-1-[4-(trifluoromethyl)-1,3-oxazol-2-yl]heptan-1-one
CID 44554787

Frequently Asked Questions

What is the IUPAC name of 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The IUPAC name of 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one (CID 58956226) is 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one.
What is the SMILES notation for 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The canonical SMILES for 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is [C-]#[N+]c1cccc(-c2cnc(C(=O)CCCCCCc3ccccc3)o2)c1.
What is the InChIKey of 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
The InChIKey is HYJVZYAEYFDJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2/c1-24-20-14-9-13-19(16-20)22-17-25-23(27-22)21(26)15-8-3-2-5-10-18-11-6-4-7-12-18/h4,6-7,9,11-14,16-17H,2-3,5,8,10,15H2.
What are the key properties of 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one?
1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one has a molecular weight of 358.44 g/mol, XLogP of 6.27, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(3-isocyanophenyl)-1,3-oxazol-2-yl]-7-phenylheptan-1-one is sourced from PubChem (CID 58956226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).