(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C24H20N2O5 — CID 22307982

About (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 22307982) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 22307982
• Molecular Formula: C24H20N2O5
• Molecular Weight: 416.43 g/mol
• Exact Mass: 416.14
• IUPAC Name: (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C(=C\c2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC
• InChI: InChI=1S/C24H20N2O5/c1-28-20-13-16(14-21(29-2)23(20)30-3)22(27)17(12-15-8-10-25-11-9-15)24-26-18-6-4-5-7-19(18)31-24/h4-14H,1-3H3/b17-12+
• InChIKey: DCMWJEWVIDIZMI-SFQUDFHCSA-N
• XLogP: 4.67
• TPSA: 83.68 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.43
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 22307982) is (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(=C\c2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC.

What is the InChIKey of (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is DCMWJEWVIDIZMI-SFQUDFHCSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-28-20-13-16(14-21(29-2)23(20)30-3)22(27)17(12-15-8-10-25-11-9-15)24-26-18-6-4-5-7-19(18)31-24/h4-14H,1-3H3/b17-12+.

What are the key properties of (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 416.43 g/mol, XLogP of 4.67, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 22307982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).