methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate

C30H26ClN3O6 — CID 167030571

IUPACmethyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2nc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1
InChIInChI=1S/C30H26ClN3O6/c1-18(35)23-14-11-21(31)16-24(23)25-17-27(36)34(33-29(25)39-2)26(15-19-7-5-4-6-8-19)28(37)32-22-12-9-20(10-13-22)30(38)40-3/h4-14,16-17,26H,15H2,1-3H3,(H,32,37)
InChIKeyGXQDJOBWRXCBFZ-UHFFFAOYSA-N
MW560.01 g/mol
LogP4.98
Rot. Bonds9

About methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate

methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate (PubChem CID 167030571) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
PubChem CID167030571
Molecular FormulaC30H26ClN3O6
Molecular Weight560.01 g/mol
Exact Mass559.15
IUPAC Namemethyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2nc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1
InChIInChI=1S/C30H26ClN3O6/c1-18(35)23-14-11-21(31)16-24(23)25-17-27(36)34(33-29(25)39-2)26(15-19-7-5-4-6-8-19)28(37)32-22-12-9-20(10-13-22)30(38)40-3/h4-14,16-17,26H,15H2,1-3H3,(H,32,37)
InChIKeyGXQDJOBWRXCBFZ-UHFFFAOYSA-N
XLogP4.98
TPSA116.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.01
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium;4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175348412
potassium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175401862
calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175475997
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 175210510
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid
CID 175208843
methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate
CID 156710529
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
[3-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]phenyl]methylcarbamic acid
CID 138687207
2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(4-chlorophenyl)-N-(4-methylphenyl)propanamide
CID 138656563
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
tert-butyl 4-[[2-[5-(2-acetyl-5-chlorophenyl)-1,2,5-oxadiazinan-2-yl]-3-phenylpropanoyl]amino]benzoate
CID 162758213

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate (CID 167030571) is methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate is COC(=O)c1ccc(NC(=O)C(Cc2ccccc2)n2nc(OC)c(-c3cc(Cl)ccc3C(C)=O)cc2=O)cc1.
What is the InChIKey of methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate?
The InChIKey is GXQDJOBWRXCBFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClN3O6/c1-18(35)23-14-11-21(31)16-24(23)25-17-27(36)34(33-29(25)39-2)26(15-19-7-5-4-6-8-19)28(37)32-22-12-9-20(10-13-22)30(38)40-3/h4-14,16-17,26H,15H2,1-3H3,(H,32,37).
What are the key properties of methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate?
methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate has a molecular weight of 560.01 g/mol, XLogP of 4.98, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate is sourced from PubChem (CID 167030571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).