N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

C23H18N2O4 — CID 653288

IUPACN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1
InChIInChI=1S/C23H18N2O4/c1-14-5-7-18-20(11-14)29-23(25-18)16-3-2-4-17(12-16)24-22(26)15-6-8-19-21(13-15)28-10-9-27-19/h2-8,11-13H,9-10H2,1H3,(H,24,26)
InChIKeyOEWQSBAJHSFBIS-UHFFFAOYSA-N
MW386.41 g/mol
LogP4.83
Rot. Bonds3

About N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide

N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (PubChem CID 653288) has the molecular formula C23H18N2O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.

Molecular Properties

Compound NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
PubChem CID653288
Molecular FormulaC23H18N2O4
Molecular Weight386.41 g/mol
Exact Mass386.13
IUPAC NameN-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
SMILESCc1ccc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1
InChIInChI=1S/C23H18N2O4/c1-14-5-7-18-20(11-14)29-23(25-18)16-3-2-4-17(12-16)24-22(26)15-6-8-19-21(13-15)28-10-9-27-19/h2-8,11-13H,9-10H2,1H3,(H,24,26)
InChIKeyOEWQSBAJHSFBIS-UHFFFAOYSA-N
XLogP4.83
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The IUPAC name of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide (CID 653288) is N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide.
What is the SMILES notation for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The canonical SMILES for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is Cc1ccc2nc(-c3cccc(NC(=O)c4ccc5c(c4)OCCO5)c3)oc2c1.
What is the InChIKey of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
The InChIKey is OEWQSBAJHSFBIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N2O4/c1-14-5-7-18-20(11-14)29-23(25-18)16-3-2-4-17(12-16)24-22(26)15-6-8-19-21(13-15)28-10-9-27-19/h2-8,11-13H,9-10H2,1H3,(H,24,26).
What are the key properties of N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide?
N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide has a molecular weight of 386.41 g/mol, XLogP of 4.83, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide is sourced from PubChem (CID 653288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).