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

C32H28ClN3O6 — CID 175210510

IUPAC4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)nc1OCC1CC1
InChIInChI=1S/C32H28ClN3O6/c1-19(37)25-14-11-23(33)16-26(25)27-17-29(38)36(35-31(27)42-18-21-7-8-21)28(15-20-5-3-2-4-6-20)30(39)34-24-12-9-22(10-13-24)32(40)41/h2-6,9-14,16-17,21,28H,7-8,15,18H2,1H3,(H,34,39)(H,40,41)
InChIKeyROEONWXFHKYRNP-UHFFFAOYSA-N
MW586.04 g/mol
LogP5.68
Rot. Bonds11

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

4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid (PubChem CID 175210510) has the molecular formula C32H28ClN3O6 and a molecular weight of 586.04 g/mol. Its IUPAC name is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
PubChem CID175210510
Molecular FormulaC32H28ClN3O6
Molecular Weight586.04 g/mol
Exact Mass585.17
IUPAC Name4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
SMILESCC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)nc1OCC1CC1
InChIInChI=1S/C32H28ClN3O6/c1-19(37)25-14-11-23(33)16-26(25)27-17-29(38)36(35-31(27)42-18-21-7-8-21)28(15-20-5-3-2-4-6-20)30(39)34-24-12-9-22(10-13-24)32(40)41/h2-6,9-14,16-17,21,28H,7-8,15,18H2,1H3,(H,34,39)(H,40,41)
InChIKeyROEONWXFHKYRNP-UHFFFAOYSA-N
XLogP5.68
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.04
LogP ≤ 55.68
H-Bond Donors ≤ 52
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-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]-methylamino]benzoic acid
CID 175208843
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
4-[[2-[4-[5-chloro-2-(2-cyclopropylacetyl)phenyl]-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzamide
CID 154959596
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-cyanophenyl)propanoyl]amino]benzoic acid;ethane
CID 142296022
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(oxolan-2-yl)propanoyl]amino]benzoic acid
CID 134323704
4-[[(2S)-2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-4-(1-methylpyrazol-4-yl)butanoyl]amino]benzoic acid
CID 138725074
4-[[2-[4-(5-chloro-2-methylphenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-phenylpropanoyl]amino]benzoic acid
CID 155323174
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 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid (CID 175210510) is 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid is CC(=O)c1ccc(Cl)cc1-c1cc(=O)n(C(Cc2ccccc2)C(=O)Nc2ccc(C(=O)O)cc2)nc1OCC1CC1.
What is the InChIKey of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid?
The InChIKey is ROEONWXFHKYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O6/c1-19(37)25-14-11-23(33)16-26(25)27-17-29(38)36(35-31(27)42-18-21-7-8-21)28(15-20-5-3-2-4-6-20)30(39)34-24-12-9-22(10-13-24)32(40)41/h2-6,9-14,16-17,21,28H,7-8,15,18H2,1H3,(H,34,39)(H,40,41).
What are the key properties of 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid?
4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid has a molecular weight of 586.04 g/mol, XLogP of 5.68, 11 rotatable bonds, 2 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-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid is sourced from PubChem (CID 175210510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).