3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide

C18H17NO2 — CID 91560217

IUPAC3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
SMILESCOCC(C(N)=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-21-13-17(18(19)20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17H,13H2,1H3,(H2,19,20)
InChIKeyOGACZGPTBAEPMQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.30
Rot. Bonds4

About 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide

3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide (PubChem CID 91560217) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide.

Molecular Properties

Compound Name3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
PubChem CID91560217
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide
SMILESCOCC(C(N)=O)c1ccc(C#Cc2ccccc2)cc1
InChIInChI=1S/C18H17NO2/c1-21-13-17(18(19)20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17H,13H2,1H3,(H2,19,20)
InChIKeyOGACZGPTBAEPMQ-UHFFFAOYSA-N
XLogP2.30
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide?
The IUPAC name of 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide (CID 91560217) is 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide.
What is the SMILES notation for 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide?
The canonical SMILES for 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide is COCC(C(N)=O)c1ccc(C#Cc2ccccc2)cc1.
What is the InChIKey of 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide?
The InChIKey is OGACZGPTBAEPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO2/c1-21-13-17(18(19)20)16-11-9-15(10-12-16)8-7-14-5-3-2-4-6-14/h2-6,9-12,17H,13H2,1H3,(H2,19,20).
What are the key properties of 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide?
3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide has a molecular weight of 279.34 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-[4-(2-phenylethynyl)phenyl]propanamide is sourced from PubChem (CID 91560217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).