(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C17H16ClNO3 — CID 731678

IUPAC(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@@H]2COc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-10-7-11(2)16(12(18)8-10)19-17(20)15-9-21-13-5-3-4-6-14(13)22-15/h3-8,15H,9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyBFJBOFZAPIEZCG-HNNXBMFYSA-N
MW317.77 g/mol
LogP3.74
Rot. Bonds2

About (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 731678) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID731678
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Name(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)[C@@H]2COc3ccccc3O2)c(Cl)c1
InChIInChI=1S/C17H16ClNO3/c1-10-7-11(2)16(12(18)8-10)19-17(20)15-9-21-13-5-3-4-6-14(13)22-15/h3-8,15H,9H2,1-2H3,(H,19,20)/t15-/m0/s1
InChIKeyBFJBOFZAPIEZCG-HNNXBMFYSA-N
XLogP3.74
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
N-(6-chloro-4-methyl-1,3-benzothiazol-2-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 18560797
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
(3S)-N-(4-iodo-2-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7463996
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
[2-oxo-2-[[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]ethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861431
N-(3-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4075154

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 731678) is (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cc(C)c(NC(=O)[C@@H]2COc3ccccc3O2)c(Cl)c1.
What is the InChIKey of (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is BFJBOFZAPIEZCG-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-10-7-11(2)16(12(18)8-10)19-17(20)15-9-21-13-5-3-4-6-14(13)22-15/h3-8,15H,9H2,1-2H3,(H,19,20)/t15-/m0/s1.
What are the key properties of (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 317.77 g/mol, XLogP of 3.74, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 731678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).