N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C17H16BrNO4 — CID 55578024

IUPACN-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCc2cccc(Br)c2)cc2c1OCCO2
InChIInChI=1S/C17H16BrNO4/c1-21-14-8-12(9-15-16(14)23-6-5-22-15)17(20)19-10-11-3-2-4-13(18)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)
InChIKeyHYCRZRKTRZXKCT-UHFFFAOYSA-N
MW378.22 g/mol
LogP3.16
Rot. Bonds4

About N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide

N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 55578024) has the molecular formula C17H16BrNO4 and a molecular weight of 378.22 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID55578024
Molecular FormulaC17H16BrNO4
Molecular Weight378.22 g/mol
Exact Mass377.03
IUPAC NameN-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCOc1cc(C(=O)NCc2cccc(Br)c2)cc2c1OCCO2
InChIInChI=1S/C17H16BrNO4/c1-21-14-8-12(9-15-16(14)23-6-5-22-15)17(20)19-10-11-3-2-4-13(18)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,19,20)
InChIKeyHYCRZRKTRZXKCT-UHFFFAOYSA-N
XLogP3.16
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 55578024) is N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is COc1cc(C(=O)NCc2cccc(Br)c2)cc2c1OCCO2.
What is the InChIKey of N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is HYCRZRKTRZXKCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrNO4/c1-21-14-8-12(9-15-16(14)23-6-5-22-15)17(20)19-10-11-3-2-4-13(18)7-11/h2-4,7-9H,5-6,10H2,1H3,(H,19,20).
What are the key properties of N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 378.22 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 55578024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).