5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole

C17H12ClNO3 — CID 4884473

IUPAC5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole
SMILESClc1ccc2oc(C=Cc3ccc4c(c3)OCCO4)nc2c1
InChIInChI=1S/C17H12ClNO3/c18-12-3-5-14-13(10-12)19-17(22-14)6-2-11-1-4-15-16(9-11)21-8-7-20-15/h1-6,9-10H,7-8H2
InChIKeyQLISIWLLIOEQDD-UHFFFAOYSA-N
MW313.74 g/mol
LogP4.42
Rot. Bonds2

About 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole

5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole (PubChem CID 4884473) has the molecular formula C17H12ClNO3 and a molecular weight of 313.74 g/mol. Its IUPAC name is 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole.

Molecular Properties

Compound Name5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole
PubChem CID4884473
Molecular FormulaC17H12ClNO3
Molecular Weight313.74 g/mol
Exact Mass313.05
IUPAC Name5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole
SMILESClc1ccc2oc(C=Cc3ccc4c(c3)OCCO4)nc2c1
InChIInChI=1S/C17H12ClNO3/c18-12-3-5-14-13(10-12)19-17(22-14)6-2-11-1-4-15-16(9-11)21-8-7-20-15/h1-6,9-10H,7-8H2
InChIKeyQLISIWLLIOEQDD-UHFFFAOYSA-N
XLogP4.42
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.74
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole?
The IUPAC name of 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole (CID 4884473) is 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole.
What is the SMILES notation for 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole?
The canonical SMILES for 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole is Clc1ccc2oc(C=Cc3ccc4c(c3)OCCO4)nc2c1.
What is the InChIKey of 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole?
The InChIKey is QLISIWLLIOEQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClNO3/c18-12-3-5-14-13(10-12)19-17(22-14)6-2-11-1-4-15-16(9-11)21-8-7-20-15/h1-6,9-10H,7-8H2.
What are the key properties of 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole?
5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole has a molecular weight of 313.74 g/mol, XLogP of 4.42, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethenyl]-1,3-benzoxazole is sourced from PubChem (CID 4884473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).