ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate

C38H48ClN3O8 — CID 139988070

IUPACethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OC3CCCN(C)C3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN3O8/c1-7-46-36(44)19-13-27-12-16-29(22-34(27)48-24-26-10-14-28(39)15-11-26)47-25-35(43)40-32-18-17-30(49-31-9-8-20-41(5)23-31)21-33(32)42(6)37(45)50-38(2,3)4/h10-12,14-18,21-22,31H,7-9,13,19-20,23-25H2,1-6H3,(H,40,43)
InChIKeyKYOZWONRDNSFDY-UHFFFAOYSA-N
MW710.27 g/mol
LogP7.28
Rot. Bonds14

About ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate (PubChem CID 139988070) has the molecular formula C38H48ClN3O8 and a molecular weight of 710.27 g/mol. Its IUPAC name is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate
PubChem CID139988070
Molecular FormulaC38H48ClN3O8
Molecular Weight710.27 g/mol
Exact Mass709.31
IUPAC Nameethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OC3CCCN(C)C3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1
InChIInChI=1S/C38H48ClN3O8/c1-7-46-36(44)19-13-27-12-16-29(22-34(27)48-24-26-10-14-28(39)15-11-26)47-25-35(43)40-32-18-17-30(49-31-9-8-20-41(5)23-31)21-33(32)42(6)37(45)50-38(2,3)4/h10-12,14-18,21-22,31H,7-9,13,19-20,23-25H2,1-6H3,(H,40,43)
InChIKeyKYOZWONRDNSFDY-UHFFFAOYSA-N
XLogP7.28
TPSA115.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.27
LogP ≤ 57.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(2-piperidin-1-ylethoxy)anilino]-2-oxoethoxy]phenyl]propanoate
CID 139988196
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[[1-methyl-6-(1-methylsulfonylpiperidin-4-yl)oxybenzimidazol-2-yl]methoxy]phenyl]propanoate
CID 139988127
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[1-methyl-6-(oxan-4-yloxy)benzimidazol-2-yl]ethoxy]phenyl]propanoate
CID 139988026
4-[4-(1-methylpiperidin-3-yl)oxyphenyl]butanoic acid
CID 117444593
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(2-ethoxyphenyl)propanoate
CID 7524394
ethyl 3-[2-[(4-chlorophenyl)methylamino]phenyl]propanoate
CID 20516656
3-[(4-chlorophenyl)methoxy]-1-methylpiperidine
CID 59165688
ethyl 3-[2-fluoro-4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)methoxy]phenyl]propanoate
CID 59368643
tert-butyl N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)sulfanyl-2-[[2-[4-[(2,4-dioxo-1,3-thiazolidin-5-yl)methyl]phenoxy]acetyl]amino]phenyl]-N-methylcarbamate
CID 18461414
[2-acetamido-5-(1-methylpiperidin-3-yl)oxyphenyl]-hydroxyazanium
CID 142203347
tert-butyl (2R,4R)-4-(3-chlorophenoxy)-2-(3-ethoxy-3-oxopropyl)pyrrolidine-1-carboxylate
CID 167228935
ethyl 3-[2-[(2,4-dichlorophenyl)methoxy]-4-hydroxyphenyl]propanoate
CID 139988229

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate?
The IUPAC name of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate (CID 139988070) is ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate?
The canonical SMILES for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCC(=O)Nc2ccc(OC3CCCN(C)C3)cc2N(C)C(=O)OC(C)(C)C)cc1OCc1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate?
The InChIKey is KYOZWONRDNSFDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48ClN3O8/c1-7-46-36(44)19-13-27-12-16-29(22-34(27)48-24-26-10-14-28(39)15-11-26)47-25-35(43)40-32-18-17-30(49-31-9-8-20-41(5)23-31)21-33(32)42(6)37(45)50-38(2,3)4/h10-12,14-18,21-22,31H,7-9,13,19-20,23-25H2,1-6H3,(H,40,43).
What are the key properties of ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate?
ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate has a molecular weight of 710.27 g/mol, XLogP of 7.28, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-[(4-chlorophenyl)methoxy]-4-[2-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-(1-methylpiperidin-3-yl)oxyanilino]-2-oxoethoxy]phenyl]propanoate is sourced from PubChem (CID 139988070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).