4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid

C30H26ClN3O6 — CID 175208843

IUPAC4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid
SMILESCOc1nn(C(Cc2ccccc2)C(=O)N(C)c2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H26ClN3O6/c1-18(35)23-14-11-21(31)16-24(23)25-17-27(36)34(32-28(25)40-3)26(15-19-7-5-4-6-8-19)29(37)33(2)22-12-9-20(10-13-22)30(38)39/h4-14,16-17,26H,15H2,1-3H3,(H,38,39)
InChIKeyNQMMCINSKBNKIE-UHFFFAOYSA-N
MW560.01 g/mol
LogP4.92
Rot. Bonds9

About 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid

4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid (PubChem CID 175208843) has the molecular formula C30H26ClN3O6 and a molecular weight of 560.01 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid
PubChem CID175208843
Molecular FormulaC30H26ClN3O6
Molecular Weight560.01 g/mol
Exact Mass559.15
IUPAC Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid
SMILESCOc1nn(C(Cc2ccccc2)C(=O)N(C)c2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O
InChIInChI=1S/C30H26ClN3O6/c1-18(35)23-14-11-21(31)16-24(23)25-17-27(36)34(32-28(25)40-3)26(15-19-7-5-4-6-8-19)29(37)33(2)22-12-9-20(10-13-22)30(38)39/h4-14,16-17,26H,15H2,1-3H3,(H,38,39)
InChIKeyNQMMCINSKBNKIE-UHFFFAOYSA-N
XLogP4.92
TPSA118.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.01
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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
methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 167030571
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 175210510
methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate
CID 156710529
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-isocyanophenyl)-2-oxobutyl]benzoic acid
CID 152888685
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(2-methylphenyl)-2-oxobutyl]benzoic acid
CID 147272548
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
4-[3-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(4-methylphenyl)-2-oxobutyl]benzoic acid;4-aminobenzoic acid
CID 158570272
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(4-methylsulfonylphenyl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 158458924
4-(2-acetyl-5-chlorophenyl)-5-methoxy-1-[4-(2-methyl-3H-benzimidazol-5-yl)-3-oxo-1-phenylbutan-2-yl]pyridin-2-one
CID 148909233

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid (CID 175208843) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid is COc1nn(C(Cc2ccccc2)C(=O)N(C)c2ccc(C(=O)O)cc2)c(=O)cc1-c1cc(Cl)ccc1C(C)=O.
What is the InChIKey of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid?
The InChIKey is NQMMCINSKBNKIE-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(32-28(25)40-3)26(15-19-7-5-4-6-8-19)29(37)33(2)22-12-9-20(10-13-22)30(38)39/h4-14,16-17,26H,15H2,1-3H3,(H,38,39).
What are the key properties of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid?
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid has a molecular weight of 560.01 g/mol, XLogP of 4.92, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid is sourced from PubChem (CID 175208843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).