N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

C24H25ClN2O4 — CID 75126031

About N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide

N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (PubChem CID 75126031) has the molecular formula C24H25ClN2O4 and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
• PubChem CID: 75126031
• Molecular Formula: C24H25ClN2O4
• Molecular Weight: 440.93 g/mol
• Exact Mass: 440.15
• IUPAC Name: N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide
• SMILES: COc1cc(C=CC(=O)NC(C)c2ccccc2Cl)ccc1OCc1c(C)noc1C
• InChI: InChI=1S/C24H25ClN2O4/c1-15(19-7-5-6-8-21(19)25)26-24(28)12-10-18-9-11-22(23(13-18)29-4)30-14-20-16(2)27-31-17(20)3/h5-13,15H,14H2,1-4H3,(H,26,28)
• InChIKey: QBNDFFYVVZPHAJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 73.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.93
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide (CID 75126031) is N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is COc1cc(C=CC(=O)NC(C)c2ccccc2Cl)ccc1OCc1c(C)noc1C.

What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

The InChIKey is QBNDFFYVVZPHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN2O4/c1-15(19-7-5-6-8-21(19)25)26-24(28)12-10-18-9-11-22(23(13-18)29-4)30-14-20-16(2)27-31-17(20)3/h5-13,15H,14H2,1-4H3,(H,26,28).

What are the key properties of N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide?

N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide has a molecular weight of 440.93 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(2-chlorophenyl)ethyl]-3-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]-3-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 75126031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).