N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16ClNO5 — CID 645791

IUPACN-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-21-14-8-11(15(22-2)7-10(14)18)19-17(20)16-9-23-12-5-3-4-6-13(12)24-16/h3-8,16H,9H2,1-2H3,(H,19,20)
InChIKeySTENGGCBFQYSKB-UHFFFAOYSA-N
MW349.77 g/mol
LogP3.14
Rot. Bonds4

About N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 645791) has the molecular formula C17H16ClNO5 and a molecular weight of 349.77 g/mol. Its IUPAC name is N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound NameN-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID645791
Molecular FormulaC17H16ClNO5
Molecular Weight349.77 g/mol
Exact Mass349.07
IUPAC NameN-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCOc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl
InChIInChI=1S/C17H16ClNO5/c1-21-14-8-11(15(22-2)7-10(14)18)19-17(20)16-9-23-12-5-3-4-6-13(12)24-16/h3-8,16H,9H2,1-2H3,(H,19,20)
InChIKeySTENGGCBFQYSKB-UHFFFAOYSA-N
XLogP3.14
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 645791) is N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is COc1cc(NC(=O)C2COc3ccccc3O2)c(OC)cc1Cl.
What is the InChIKey of N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is STENGGCBFQYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO5/c1-21-14-8-11(15(22-2)7-10(14)18)19-17(20)16-9-23-12-5-3-4-6-13(12)24-16/h3-8,16H,9H2,1-2H3,(H,19,20).
What are the key properties of N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 349.77 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2,5-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 645791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).