diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate

C27H24O5 — CID 134955697

IUPACdiethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)[C@@]1(C)C(=O)C(C#Cc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C27H24O5/c1-4-31-24(28)18-23(26(30)32-5-2)27(3)22-14-10-9-13-20(22)17-21(25(27)29)16-15-19-11-7-6-8-12-19/h6-14,17-18H,4-5H2,1-3H3/b23-18+/t27-/m0/s1
InChIKeyYYEWGCAGEIHJHD-VDBPHUHZSA-N
MW428.48 g/mol
LogP4.01
Rot. Bonds5

About diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate

diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate (PubChem CID 134955697) has the molecular formula C27H24O5 and a molecular weight of 428.48 g/mol. Its IUPAC name is diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate.

Molecular Properties

Compound Namediethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate
PubChem CID134955697
Molecular FormulaC27H24O5
Molecular Weight428.48 g/mol
Exact Mass428.16
IUPAC Namediethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate
SMILESCCOC(=O)/C=C(\C(=O)OCC)[C@@]1(C)C(=O)C(C#Cc2ccccc2)=Cc2ccccc21
InChIInChI=1S/C27H24O5/c1-4-31-24(28)18-23(26(30)32-5-2)27(3)22-14-10-9-13-20(22)17-21(25(27)29)16-15-19-11-7-6-8-12-19/h6-14,17-18H,4-5H2,1-3H3/b23-18+/t27-/m0/s1
InChIKeyYYEWGCAGEIHJHD-VDBPHUHZSA-N
XLogP4.01
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate?
The IUPAC name of diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate (CID 134955697) is diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate.
What is the SMILES notation for diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate?
The canonical SMILES for diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate is CCOC(=O)/C=C(\C(=O)OCC)[C@@]1(C)C(=O)C(C#Cc2ccccc2)=Cc2ccccc21.
What is the InChIKey of diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate?
The InChIKey is YYEWGCAGEIHJHD-VDBPHUHZSA-N. The full InChI is InChI=1S/C27H24O5/c1-4-31-24(28)18-23(26(30)32-5-2)27(3)22-14-10-9-13-20(22)17-21(25(27)29)16-15-19-11-7-6-8-12-19/h6-14,17-18H,4-5H2,1-3H3/b23-18+/t27-/m0/s1.
What are the key properties of diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate?
diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate has a molecular weight of 428.48 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (Z)-2-[(1S)-1-methyl-2-oxo-3-(2-phenylethynyl)naphthalen-1-yl]but-2-enedioate is sourced from PubChem (CID 134955697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).