2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

C23H19NO3S — CID 3255472

IUPAC2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)C(=Cc2cccs2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19NO3S/c1-15(2)26-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-28-18)23-24-20-7-3-4-8-21(20)27-23/h3-15H,1-2H3
InChIKeyUDXLXTNUGFXMBQ-UHFFFAOYSA-N
MW389.48 g/mol
LogP6.10
Rot. Bonds6

About 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one

2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (PubChem CID 3255472) has the molecular formula C23H19NO3S and a molecular weight of 389.48 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
PubChem CID3255472
Molecular FormulaC23H19NO3S
Molecular Weight389.48 g/mol
Exact Mass389.11
IUPAC Name2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one
SMILESCC(C)Oc1ccc(C(=O)C(=Cc2cccs2)c2nc3ccccc3o2)cc1
InChIInChI=1S/C23H19NO3S/c1-15(2)26-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-28-18)23-24-20-7-3-4-8-21(20)27-23/h3-15H,1-2H3
InChIKeyUDXLXTNUGFXMBQ-UHFFFAOYSA-N
XLogP6.10
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.48
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one (CID 3255472) is 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is CC(C)Oc1ccc(C(=O)C(=Cc2cccs2)c2nc3ccccc3o2)cc1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
The InChIKey is UDXLXTNUGFXMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO3S/c1-15(2)26-17-11-9-16(10-12-17)22(25)19(14-18-6-5-13-28-18)23-24-20-7-3-4-8-21(20)27-23/h3-15H,1-2H3.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one?
2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one has a molecular weight of 389.48 g/mol, XLogP of 6.10, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-1-(4-propan-2-yloxyphenyl)-3-thiophen-2-ylprop-2-en-1-one is sourced from PubChem (CID 3255472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).