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

C17H15NO5 — CID 110699611

IUPACmethyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C17H15NO5/c1-21-17(20)11-4-2-5-12(10-11)18-16(19)13-6-3-7-14-15(13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyDZYKTEHJGYNFSS-UHFFFAOYSA-N
MW313.31 g/mol
LogP2.50
Rot. Bonds3

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

methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate (PubChem CID 110699611) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
PubChem CID110699611
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Namemethyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate
SMILESCOC(=O)c1cccc(NC(=O)c2cccc3c2OCCO3)c1
InChIInChI=1S/C17H15NO5/c1-21-17(20)11-4-2-5-12(10-11)18-16(19)13-6-3-7-14-15(13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyDZYKTEHJGYNFSS-UHFFFAOYSA-N
XLogP2.50
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-[(1S)-1-methoxyethyl]phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 95302089
N-[3-(bromomethyl)phenyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 114307285
2-[(3-methoxycarbonylphenyl)carbamoyl]benzoic acid
CID 746419
methyl 3-(2,3-dihydro-1-benzofuran-5-carbonylamino)benzoate
CID 110693467
N-[1-(3-benzamidophenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60596568
methyl 3-[(2-benzoylbenzoyl)amino]benzoate
CID 26922776
methyl 3-[(2-ethylbenzoyl)amino]benzoate
CID 81497347
methyl 3-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-ylcarbamoylamino)benzoate
CID 113199710
N-(3,5-difluoro-4-iodophenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 60610928
5-benzoyl-N-(3-methoxyphenyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5303786
methyl 3-[(2-methylsulfanylbenzoyl)amino]benzoate
CID 2676410
methyl 3-[(2-oxo-1H-pyridine-3-carbonyl)amino]benzoate
CID 43422875

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate?
The IUPAC name of methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate (CID 110699611) is methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate.
What is the SMILES notation for methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate?
The canonical SMILES for methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate is COC(=O)c1cccc(NC(=O)c2cccc3c2OCCO3)c1.
What is the InChIKey of methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate?
The InChIKey is DZYKTEHJGYNFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-21-17(20)11-4-2-5-12(10-11)18-16(19)13-6-3-7-14-15(13)23-9-8-22-14/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate?
methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate has a molecular weight of 313.31 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)benzoate is sourced from PubChem (CID 110699611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).