dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate

C29H28N2O10S — CID 5471659

IUPACdimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\S/C(=C(/c1ccc(OC)cc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C29H28N2O10S/c1-36-19-11-7-17(8-12-19)25(31-16-21(27(33)39-4)24(30-31)29(35)41-6)26(18-9-13-20(37-2)14-10-18)42-22(28(34)40-5)15-23(32)38-3/h7-16H,1-6H3/b22-15-,26-25-
InChIKeyRNPBXJBSLXLIHG-GZAOZUBMSA-N
MW596.61 g/mol
LogP3.81
Rot. Bonds11

About dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate

dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate (PubChem CID 5471659) has the molecular formula C29H28N2O10S and a molecular weight of 596.61 g/mol. Its IUPAC name is dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate
PubChem CID5471659
Molecular FormulaC29H28N2O10S
Molecular Weight596.61 g/mol
Exact Mass596.15
IUPAC Namedimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate
SMILESCOC(=O)/C=C(\S/C(=C(/c1ccc(OC)cc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccc(OC)cc1)C(=O)OC
InChIInChI=1S/C29H28N2O10S/c1-36-19-11-7-17(8-12-19)25(31-16-21(27(33)39-4)24(30-31)29(35)41-6)26(18-9-13-20(37-2)14-10-18)42-22(28(34)40-5)15-23(32)38-3/h7-16H,1-6H3/b22-15-,26-25-
InChIKeyRNPBXJBSLXLIHG-GZAOZUBMSA-N
XLogP3.81
TPSA141.48 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.61
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate?
The IUPAC name of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate (CID 5471659) is dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate.
What is the SMILES notation for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate?
The canonical SMILES for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate is COC(=O)/C=C(\S/C(=C(/c1ccc(OC)cc1)n1cc(C(=O)OC)c(C(=O)OC)n1)c1ccc(OC)cc1)C(=O)OC.
What is the InChIKey of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate?
The InChIKey is RNPBXJBSLXLIHG-GZAOZUBMSA-N. The full InChI is InChI=1S/C29H28N2O10S/c1-36-19-11-7-17(8-12-19)25(31-16-21(27(33)39-4)24(30-31)29(35)41-6)26(18-9-13-20(37-2)14-10-18)42-22(28(34)40-5)15-23(32)38-3/h7-16H,1-6H3/b22-15-,26-25-.
What are the key properties of dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate?
dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate has a molecular weight of 596.61 g/mol, XLogP of 3.81, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[(Z)-2-[(Z)-1,4-dimethoxy-1,4-dioxobut-2-en-2-yl]sulfanyl-1,2-bis(4-methoxyphenyl)ethenyl]pyrazole-3,4-dicarboxylate is sourced from PubChem (CID 5471659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).