ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate

C26H28Cl2N4O5 — CID 121399107

IUPACethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H28Cl2N4O5/c1-6-36-24(34)17-9-7-16(8-10-17)19(25(35)37-26(3,4)5)13-29-23(33)22-20(27)11-18(12-21(22)28)32-14-30-15(2)31-32/h7-12,14,19H,6,13H2,1-5H3,(H,29,33)
InChIKeyPNGXQKTVRSCPEE-UHFFFAOYSA-N
MW547.44 g/mol
LogP4.91
Rot. Bonds8

About ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate

ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate (PubChem CID 121399107) has the molecular formula C26H28Cl2N4O5 and a molecular weight of 547.44 g/mol. Its IUPAC name is ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate
PubChem CID121399107
Molecular FormulaC26H28Cl2N4O5
Molecular Weight547.44 g/mol
Exact Mass546.14
IUPAC Nameethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C26H28Cl2N4O5/c1-6-36-24(34)17-9-7-16(8-10-17)19(25(35)37-26(3,4)5)13-29-23(33)22-20(27)11-18(12-21(22)28)32-14-30-15(2)31-32/h7-12,14,19H,6,13H2,1-5H3,(H,29,33)
InChIKeyPNGXQKTVRSCPEE-UHFFFAOYSA-N
XLogP4.91
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.44
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate with MolForge

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Related Compounds

Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate
CID 121399057
4-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoic acid
CID 121399068
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoic acid
CID 121399099
Ethyl 3-[[2,6-dichloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-(4-fluorophenyl)propanoate
CID 121399194
Methyl 4-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-3-(3-fluorophenyl)-2-oxobutanoate
CID 121399289
Ethyl 3-amino-2-(3-fluorophenyl)propanoate;ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(3-fluorophenyl)propanoate;hydrochloride
CID 121399056
3-[[2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(4-ethoxycarbonylphenyl)propanoic acid
CID 121399109
Ethyl 3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-2-(6-methoxy-3-pyridinyl)propanoate
CID 121399206
Ethyl 3-[[2-chloro-4-(1,2,4-triazol-4-yl)benzoyl]amino]-2-phenylpropanoate
CID 121399318
Tert-butyl 2-chloro-4-[3-(2-ethoxy-2-oxoethyl)-1,2,4-triazol-1-yl]benzoate
CID 129098511
2,6-Dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzaldehyde;ethane;2-(3-fluorophenyl)-3-(methylamino)propanoic acid
CID 145097959
Propan-2-yl 4-[[2-chloro-6-(1,2,4-triazol-1-yl)benzoyl]amino]benzoate
CID 166671171

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate (CID 121399107) is ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate is CCOC(=O)c1ccc(C(CNC(=O)c2c(Cl)cc(-n3cnc(C)n3)cc2Cl)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate?
The InChIKey is PNGXQKTVRSCPEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Cl2N4O5/c1-6-36-24(34)17-9-7-16(8-10-17)19(25(35)37-26(3,4)5)13-29-23(33)22-20(27)11-18(12-21(22)28)32-14-30-15(2)31-32/h7-12,14,19H,6,13H2,1-5H3,(H,29,33).
What are the key properties of ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate?
ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate has a molecular weight of 547.44 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2,6-dichloro-4-(3-methyl-1,2,4-triazol-1-yl)benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]benzoate is sourced from PubChem (CID 121399107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).