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

C24H20N2O5 — CID 2936353

IUPAC2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC
InChIInChI=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
InChIKeyDCMWJEWVIDIZMI-UHFFFAOYSA-N
MW416.43 g/mol
LogP4.67
Rot. Bonds7

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

2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 2936353) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
PubChem CID2936353
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
SMILESCOc1cc(C(=O)C(=Cc2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC
InChIInChI=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
InChIKeyDCMWJEWVIDIZMI-UHFFFAOYSA-N
XLogP4.67
TPSA83.68 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 2936353) is 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 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 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(=Cc2ccncc2)c2nc3ccccc3o2)cc(OC)c1OC.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
The InChIKey is DCMWJEWVIDIZMI-UHFFFAOYSA-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.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-pyridin-4-yl-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?
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 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 2936353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).