ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate

C22H24ClNO6 — CID 55878732

IUPACethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-3-28-21(26)13-18(15-5-4-6-16(12-15)27-2)24-20(25)11-14-9-17(23)22-19(10-14)29-7-8-30-22/h4-6,9-10,12,18H,3,7-8,11,13H2,1-2H3,(H,24,25)
InChIKeyMXQKWAHMGYFHFJ-UHFFFAOYSA-N
MW433.89 g/mol
LogP3.47
Rot. Bonds8

About ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate

ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate (PubChem CID 55878732) has the molecular formula C22H24ClNO6 and a molecular weight of 433.89 g/mol. Its IUPAC name is ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
PubChem CID55878732
Molecular FormulaC22H24ClNO6
Molecular Weight433.89 g/mol
Exact Mass433.13
IUPAC Nameethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
SMILESCCOC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(OC)c1
InChIInChI=1S/C22H24ClNO6/c1-3-28-21(26)13-18(15-5-4-6-16(12-15)27-2)24-20(25)11-14-9-17(23)22-19(10-14)29-7-8-30-22/h4-6,9-10,12,18H,3,7-8,11,13H2,1-2H3,(H,24,25)
InChIKeyMXQKWAHMGYFHFJ-UHFFFAOYSA-N
XLogP3.47
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.89
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate with MolForge

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Related Compounds

methyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(2-chlorophenyl)propanoate
CID 55454739
ethyl (3S)-3-amino-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)propanoate
CID 93294681
(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 8850662
ethyl 3-(ethylamino)-3-(3-methoxyphenyl)propanoate
CID 65233774
ethyl 3-[[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55878086
ethyl 3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(dimethylamino)propanoate
CID 64542018
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-ethoxyacetamide
CID 47129259
ethyl 3-[(5-chloro-2,3-dihydro-1-benzofuran-2-carbonyl)amino]-3-(3-methoxyphenyl)propanoate
CID 55879999
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-hydroxy-4-phenylbutan-2-yl)acetamide
CID 154750232
ethyl 3-[[2-(1H-indol-3-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876805
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-fluorophenyl)-phenylmethyl]acetamide
CID 55583550
ethyl 3-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-3-(3-methoxyphenyl)propanoate
CID 55876804

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The IUPAC name of ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate (CID 55878732) is ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate is CCOC(=O)CC(NC(=O)Cc1cc(Cl)c2c(c1)OCCO2)c1cccc(OC)c1.
What is the InChIKey of ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate?
The InChIKey is MXQKWAHMGYFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClNO6/c1-3-28-21(26)13-18(15-5-4-6-16(12-15)27-2)24-20(25)11-14-9-17(23)22-19(10-14)29-7-8-30-22/h4-6,9-10,12,18H,3,7-8,11,13H2,1-2H3,(H,24,25).
What are the key properties of ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate?
ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate has a molecular weight of 433.89 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)acetyl]amino]-3-(3-methoxyphenyl)propanoate is sourced from PubChem (CID 55878732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).