methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate

C19H17Cl2NO5 — CID 55439472

IUPACmethyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO5/c1-25-17(23)10-15(11-2-4-13(20)5-3-11)22-19(24)12-8-14(21)18-16(9-12)26-6-7-27-18/h2-5,8-9,15H,6-7,10H2,1H3,(H,22,24)
InChIKeyUVBPNFCFTWGGED-UHFFFAOYSA-N
MW410.25 g/mol
LogP3.80
Rot. Bonds5

About methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate

methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate (PubChem CID 55439472) has the molecular formula C19H17Cl2NO5 and a molecular weight of 410.25 g/mol. Its IUPAC name is methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Namemethyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
PubChem CID55439472
Molecular FormulaC19H17Cl2NO5
Molecular Weight410.25 g/mol
Exact Mass409.05
IUPAC Namemethyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate
SMILESCOC(=O)CC(NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Cl)cc1
InChIInChI=1S/C19H17Cl2NO5/c1-25-17(23)10-15(11-2-4-13(20)5-3-11)22-19(24)12-8-14(21)18-16(9-12)26-6-7-27-18/h2-5,8-9,15H,6-7,10H2,1H3,(H,22,24)
InChIKeyUVBPNFCFTWGGED-UHFFFAOYSA-N
XLogP3.80
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.25
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate with MolForge

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Related Compounds

5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173
diethyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanedioate
CID 33245236
5-chloro-N-[(2S)-5-methylhexan-2-yl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 32652358
propan-2-yl (3S)-3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(2-nitrophenyl)propanoate
CID 30091746
(2R)-2-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]propanoic acid
CID 54990844
methyl (3R)-3-(4-chlorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoate
CID 38163674
methyl 3-(4-chlorophenyl)-3-[(2-chloroquinoline-6-carbonyl)amino]propanoate
CID 55822876
methyl (3S)-3-acetamido-3-(4-chlorophenyl)propanoate
CID 11391194
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
methyl 3-(4-chlorophenyl)-3-(pyridine-3-carbonylamino)propanoate
CID 45139943
5-chloro-N-[(1R)-1-[4-(diethylsulfamoyl)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 39758913

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The IUPAC name of methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate (CID 55439472) is methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The canonical SMILES for methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate is COC(=O)CC(NC(=O)c1cc(Cl)c2c(c1)OCCO2)c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
The InChIKey is UVBPNFCFTWGGED-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2NO5/c1-25-17(23)10-15(11-2-4-13(20)5-3-11)22-19(24)12-8-14(21)18-16(9-12)26-6-7-27-18/h2-5,8-9,15H,6-7,10H2,1H3,(H,22,24).
What are the key properties of methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate?
methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate has a molecular weight of 410.25 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbonyl)amino]-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 55439472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).