methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate

C24H23ClN2O5 — CID 156710529

IUPACmethyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate
SMILESCOC(=O)[C@H](C(C)c1ccccc1)n1nc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C24H23ClN2O5/c1-14(16-8-6-5-7-9-16)22(24(30)32-4)27-21(29)13-20(23(26-27)31-3)19-12-17(25)10-11-18(19)15(2)28/h5-14,22H,1-4H3/t14?,22-/m0/s1
InChIKeyGQCZRXGSOYULAX-JDMGRSRBSA-N
MW454.91 g/mol
LogP4.29
Rot. Bonds7

About methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate

methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate (PubChem CID 156710529) has the molecular formula C24H23ClN2O5 and a molecular weight of 454.91 g/mol. Its IUPAC name is methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate
PubChem CID156710529
Molecular FormulaC24H23ClN2O5
Molecular Weight454.91 g/mol
Exact Mass454.13
IUPAC Namemethyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate
SMILESCOC(=O)[C@H](C(C)c1ccccc1)n1nc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O
InChIInChI=1S/C24H23ClN2O5/c1-14(16-8-6-5-7-9-16)22(24(30)32-4)27-21(29)13-20(23(26-27)31-3)19-12-17(25)10-11-18(19)15(2)28/h5-14,22H,1-4H3/t14?,22-/m0/s1
InChIKeyGQCZRXGSOYULAX-JDMGRSRBSA-N
XLogP4.29
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl 4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoate
CID 167030571
calcium;4-[[2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid;hydride
CID 175475997
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
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)-3-(cyclopropylmethoxy)-6-oxopyridazin-1-yl]-3-phenylpropanoyl]amino]benzoic acid
CID 175210510
4-[[2-[4-(2-acetyl-5-chlorophenyl)-5-methoxy-2-oxo-1-pyridinyl]-3-(2-methoxyphenyl)propanoyl]amino]benzoic acid
CID 134323491
methyl 5-chloro-2-(2-phenylpropylamino)benzoate
CID 43678738
methyl 2-chloro-3-phenylbutanoate
CID 62225465
1-[4-chloro-2-(2,5-dimethoxy-4-pyridinyl)phenyl]ethanone
CID 134323813
4-chloro-2-(2-methoxyphenyl)benzoic acid
CID 53225407
dimethyl 2-phenylpropanedioate;ethane
CID 91499304

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate?
The IUPAC name of methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate (CID 156710529) is methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate.
What is the SMILES notation for methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate?
The canonical SMILES for methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate is COC(=O)[C@H](C(C)c1ccccc1)n1nc(OC)c(-c2cc(Cl)ccc2C(C)=O)cc1=O.
What is the InChIKey of methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate?
The InChIKey is GQCZRXGSOYULAX-JDMGRSRBSA-N. The full InChI is InChI=1S/C24H23ClN2O5/c1-14(16-8-6-5-7-9-16)22(24(30)32-4)27-21(29)13-20(23(26-27)31-3)19-12-17(25)10-11-18(19)15(2)28/h5-14,22H,1-4H3/t14?,22-/m0/s1.
What are the key properties of methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate?
methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate has a molecular weight of 454.91 g/mol, XLogP of 4.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-(2-acetyl-5-chlorophenyl)-3-methoxy-6-oxopyridazin-1-yl]-3-phenylbutanoate is sourced from PubChem (CID 156710529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).