methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate

C18H15ClN2O5 — CID 152771285

IUPACmethyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C(/N=N/c1ccc(OC)cc1)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c1-25-14-9-7-13(8-10-14)20-21-15(17(23)18(24)26-2)16(22)11-3-5-12(19)6-4-11/h3-10,22H,1-2H3/b16-15?,21-20+
InChIKeyDZDKGCIWDHUOHD-BJCWSORCSA-N
MW374.78 g/mol
LogP4.10
Rot. Bonds6

About methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate

methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate (PubChem CID 152771285) has the molecular formula C18H15ClN2O5 and a molecular weight of 374.78 g/mol. Its IUPAC name is methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate.

Molecular Properties

Compound Namemethyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
PubChem CID152771285
Molecular FormulaC18H15ClN2O5
Molecular Weight374.78 g/mol
Exact Mass374.07
IUPAC Namemethyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate
SMILESCOC(=O)C(=O)C(/N=N/c1ccc(OC)cc1)=C(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN2O5/c1-25-14-9-7-13(8-10-14)20-21-15(17(23)18(24)26-2)16(22)11-3-5-12(19)6-4-11/h3-10,22H,1-2H3/b16-15?,21-20+
InChIKeyDZDKGCIWDHUOHD-BJCWSORCSA-N
XLogP4.10
TPSA97.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.78
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate?
The IUPAC name of methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate (CID 152771285) is methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate.
What is the SMILES notation for methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate?
The canonical SMILES for methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate is COC(=O)C(=O)C(/N=N/c1ccc(OC)cc1)=C(O)c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate?
The InChIKey is DZDKGCIWDHUOHD-BJCWSORCSA-N. The full InChI is InChI=1S/C18H15ClN2O5/c1-25-14-9-7-13(8-10-14)20-21-15(17(23)18(24)26-2)16(22)11-3-5-12(19)6-4-11/h3-10,22H,1-2H3/b16-15?,21-20+.
What are the key properties of methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate?
methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate has a molecular weight of 374.78 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-chlorophenyl)-4-hydroxy-3-[(4-methoxyphenyl)diazenyl]-2-oxobut-3-enoate is sourced from PubChem (CID 152771285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).