ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

C18H16ClNO5 — CID 28578245

IUPACethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C18H16ClNO5/c1-2-23-18(22)12-8-7-11(9-13(12)19)20-17(21)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,2,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyBWAUZZHVOWDJNF-INIZCTEOSA-N
MW361.78 g/mol
LogP3.30
Rot. Bonds4

About ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate

ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (PubChem CID 28578245) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
PubChem CID28578245
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Nameethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1Cl
InChIInChI=1S/C18H16ClNO5/c1-2-23-18(22)12-8-7-11(9-13(12)19)20-17(21)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,2,10H2,1H3,(H,20,21)/t16-/m0/s1
InChIKeyBWAUZZHVOWDJNF-INIZCTEOSA-N
XLogP3.30
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-chloro-5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzoate
CID 132761823
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 687625
ethyl 4-[(4-benzylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carbonyl)amino]-2-chlorobenzoate
CID 43908170
N-(4-bromo-3-chlorophenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2957823
N-(3,4-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2788362
ethyl 2-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]-5-phenylthiophene-3-carboxylate
CID 2276260
ethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-3-methylthiophene-2-carboxylate
CID 4274214
(3R)-N-(3,4-dimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 846491
dimethyl 5-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)benzene-1,3-dicarboxylate
CID 2998842
ethyl 2-(2,3-dihydro-1,4-benzodioxine-3-carbonylamino)-1,3-benzothiazole-6-carboxylate
CID 5074714
(3R)-N-(2-methyl-1,3-benzothiazol-6-yl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7096285
(3S)-N-(2-chloro-4,6-dimethylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 731678

Frequently Asked Questions

What is the IUPAC name of ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The IUPAC name of ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (CID 28578245) is ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.
What is the SMILES notation for ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The canonical SMILES for ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)[C@@H]2COc3ccccc3O2)cc1Cl.
What is the InChIKey of ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The InChIKey is BWAUZZHVOWDJNF-INIZCTEOSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-2-23-18(22)12-8-7-11(9-13(12)19)20-17(21)16-10-24-14-5-3-4-6-15(14)25-16/h3-9,16H,2,10H2,1H3,(H,20,21)/t16-/m0/s1.
What are the key properties of ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate has a molecular weight of 361.78 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-chloro-4-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 28578245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).