N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one

C45H28N4O4 — CID 158306538

IUPACN-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O.CC(=O)NCCCCc1oc(COc2nccc(-c3ccccc3)c2C#N)nc1-c1ccccc1
InChIInChI=1S/C28H26N4O3.C17H2O/c1-20(33)30-16-9-8-14-25-27(22-12-6-3-7-13-22)32-26(35-25)19-34-28-24(18-29)23(15-17-31-28)21-10-4-2-5-11-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-7,10-13,15,17H,8-9,14,16,19H2,1H3,(H,30,33);1H2
InChIKeyGNDMAPCHVSRJKG-UHFFFAOYSA-N
MW688.74 g/mol
LogP7.64
Rot. Bonds10

About N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one

N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one (PubChem CID 158306538) has the molecular formula C45H28N4O4 and a molecular weight of 688.74 g/mol. Its IUPAC name is N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one.

Molecular Properties

Compound NameN-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
PubChem CID158306538
Molecular FormulaC45H28N4O4
Molecular Weight688.74 g/mol
Exact Mass688.21
IUPAC NameN-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one
SMILESC=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O.CC(=O)NCCCCc1oc(COc2nccc(-c3ccccc3)c2C#N)nc1-c1ccccc1
InChIInChI=1S/C28H26N4O3.C17H2O/c1-20(33)30-16-9-8-14-25-27(22-12-6-3-7-13-22)32-26(35-25)19-34-28-24(18-29)23(15-17-31-28)21-10-4-2-5-11-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-7,10-13,15,17H,8-9,14,16,19H2,1H3,(H,30,33);1H2
InChIKeyGNDMAPCHVSRJKG-UHFFFAOYSA-N
XLogP7.64
TPSA118.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.74
LogP ≤ 57.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The IUPAC name of N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one (CID 158306538) is N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one.
What is the SMILES notation for N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The canonical SMILES for N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=O.CC(=O)NCCCCc1oc(COc2nccc(-c3ccccc3)c2C#N)nc1-c1ccccc1.
What is the InChIKey of N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
The InChIKey is GNDMAPCHVSRJKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4O3.C17H2O/c1-20(33)30-16-9-8-14-25-27(22-12-6-3-7-13-22)32-26(35-25)19-34-28-24(18-29)23(15-17-31-28)21-10-4-2-5-11-21;1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18/h2-7,10-13,15,17H,8-9,14,16,19H2,1H3,(H,30,33);1H2.
What are the key properties of N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one?
N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one has a molecular weight of 688.74 g/mol, XLogP of 7.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(3-cyano-4-phenyl-2-pyridinyl)oxymethyl]-4-phenyl-1,3-oxazol-5-yl]butyl]acetamide;heptadeca-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16-hexadecaen-1-one is sourced from PubChem (CID 158306538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).