7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal

C17H21NO3 — CID 89098544

IUPAC7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal
SMILESCOc1ccccc1-c1cnc(CCCCCCC=O)o1
InChIInChI=1S/C17H21NO3/c1-20-15-10-7-6-9-14(15)16-13-18-17(21-16)11-5-3-2-4-8-12-19/h6-7,9-10,12-13H,2-5,8,11H2,1H3
InChIKeyPNVUVCJGFSUKSG-UHFFFAOYSA-N
MW287.36 g/mol
LogP4.04
Rot. Bonds9

About 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal

7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal (PubChem CID 89098544) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal.

Molecular Properties

Compound Name7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal
PubChem CID89098544
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal
SMILESCOc1ccccc1-c1cnc(CCCCCCC=O)o1
InChIInChI=1S/C17H21NO3/c1-20-15-10-7-6-9-14(15)16-13-18-17(21-16)11-5-3-2-4-8-12-19/h6-7,9-10,12-13H,2-5,8,11H2,1H3
InChIKeyPNVUVCJGFSUKSG-UHFFFAOYSA-N
XLogP4.04
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal?
The IUPAC name of 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal (CID 89098544) is 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal.
What is the SMILES notation for 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal?
The canonical SMILES for 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal is COc1ccccc1-c1cnc(CCCCCCC=O)o1.
What is the InChIKey of 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal?
The InChIKey is PNVUVCJGFSUKSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-20-15-10-7-6-9-14(15)16-13-18-17(21-16)11-5-3-2-4-8-12-19/h6-7,9-10,12-13H,2-5,8,11H2,1H3.
What are the key properties of 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal?
7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal has a molecular weight of 287.36 g/mol, XLogP of 4.04, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[5-(2-methoxyphenyl)-1,3-oxazol-2-yl]heptanal is sourced from PubChem (CID 89098544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).