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

C18H16ClNO5 — CID 7393044

IUPACmethyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C18H16ClNO5/c1-10-16(25-15-6-4-3-5-14(15)24-10)17(21)20-13-9-11(19)7-8-12(13)18(22)23-2/h3-10,16H,1-2H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyGLEGKUPLBYAMBY-MGPLVRAMSA-N
MW361.78 g/mol
LogP3.29
Rot. Bonds3

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

methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (PubChem CID 7393044) has the molecular formula C18H16ClNO5 and a molecular weight of 361.78 g/mol. Its IUPAC name is methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
PubChem CID7393044
Molecular FormulaC18H16ClNO5
Molecular Weight361.78 g/mol
Exact Mass361.07
IUPAC Namemethyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C
InChIInChI=1S/C18H16ClNO5/c1-10-16(25-15-6-4-3-5-14(15)24-10)17(21)20-13-9-11(19)7-8-12(13)18(22)23-2/h3-10,16H,1-2H3,(H,20,21)/t10-,16+/m0/s1
InChIKeyGLEGKUPLBYAMBY-MGPLVRAMSA-N
XLogP3.29
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.78
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

N-[5-chloro-2-(2,2,2-trifluoroethoxy)phenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42940244
(2S,3R)-N-(3-chlorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7393448
2-[(2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl)amino]benzoic acid
CID 2991809
methyl 2-acetamido-4-chlorobenzoate
CID 2800203
2-[[(2S,3S)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate
CID 7246501
(2S,3S)-2-methyl-N-phenyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7246479
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 46670784
(2R,3R)-2-methyl-N-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117211
N-[3-(cyclopropanecarbonylamino)-4-fluorophenyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 43055026
(2R,3S)-N-(3,5-difluorophenyl)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 41117101
methyl 4-chloro-2-(furan-2-carbonylamino)benzoate
CID 60630180
N'-[2-(4-chlorophenyl)acetyl]-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbohydrazide
CID 46698299

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate (CID 7393044) is methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is COC(=O)c1ccc(Cl)cc1NC(=O)[C@@H]1Oc2ccccc2O[C@H]1C.
What is the InChIKey of methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
The InChIKey is GLEGKUPLBYAMBY-MGPLVRAMSA-N. The full InChI is InChI=1S/C18H16ClNO5/c1-10-16(25-15-6-4-3-5-14(15)24-10)17(21)20-13-9-11(19)7-8-12(13)18(22)23-2/h3-10,16H,1-2H3,(H,20,21)/t10-,16+/m0/s1.
What are the key properties of methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate?
methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate has a molecular weight of 361.78 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-2-[[(2S,3R)-2-methyl-2,3-dihydro-1,4-benzodioxine-3-carbonyl]amino]benzoate is sourced from PubChem (CID 7393044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).