methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate

C18H16ClNO6 — CID 2789120

IUPACmethyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H16ClNO6/c1-23-15-8-12(11(19)7-10(15)18(22)24-2)20-17(21)16-9-25-13-5-3-4-6-14(13)26-16/h3-8,16H,9H2,1-2H3,(H,20,21)
InChIKeyQQSDBQLKFQKIKJ-UHFFFAOYSA-N
MW377.78 g/mol
LogP2.91
Rot. Bonds4

About methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate

methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate (PubChem CID 2789120) has the molecular formula C18H16ClNO6 and a molecular weight of 377.78 g/mol. Its IUPAC name is methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
PubChem CID2789120
Molecular FormulaC18H16ClNO6
Molecular Weight377.78 g/mol
Exact Mass377.07
IUPAC Namemethyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate
SMILESCOC(=O)c1cc(Cl)c(NC(=O)C2COc3ccccc3O2)cc1OC
InChIInChI=1S/C18H16ClNO6/c1-23-15-8-12(11(19)7-10(15)18(22)24-2)20-17(21)16-9-25-13-5-3-4-6-14(13)26-16/h3-8,16H,9H2,1-2H3,(H,20,21)
InChIKeyQQSDBQLKFQKIKJ-UHFFFAOYSA-N
XLogP2.91
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.78
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate with MolForge

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Related Compounds

dimethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzene-1,4-dicarboxylate
CID 1090616
N-(5-amino-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43548805
N-(2-chloro-4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 64787354
(3S)-N-(4-bromo-2-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7924464
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
methyl 3-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)thiophene-2-carboxylate
CID 17413130
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
(3S)-N-(5-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2664671
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 3162267
(3R)-N-(2-chloro-4-nitrophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7464009
ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
(3R)-N-(3-chloro-2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8503338

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate?
The IUPAC name of methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate (CID 2789120) is methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate.
What is the SMILES notation for methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate?
The canonical SMILES for methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate is COC(=O)c1cc(Cl)c(NC(=O)C2COc3ccccc3O2)cc1OC.
What is the InChIKey of methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate?
The InChIKey is QQSDBQLKFQKIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClNO6/c1-23-15-8-12(11(19)7-10(15)18(22)24-2)20-17(21)16-9-25-13-5-3-4-6-14(13)26-16/h3-8,16H,9H2,1-2H3,(H,20,21).
What are the key properties of methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate?
methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate has a molecular weight of 377.78 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-4-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-2-methoxybenzoate is sourced from PubChem (CID 2789120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).