bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate

C40H40O6 — CID 141044789

IUPACbis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(C(=O)C1CCCCC1)c1cccc2ccccc12)OC(C(=O)C1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C40H40O6/c41-35(45-39(37(43)29-15-3-1-4-16-29)33-23-11-19-27-13-7-9-21-31(27)33)25-26-36(42)46-40(38(44)30-17-5-2-6-18-30)34-24-12-20-28-14-8-10-22-32(28)34/h7-14,19-26,29-30,39-40H,1-6,15-18H2/b26-25+
InChIKeyZDIRRAHTYJMCMY-OCEACIFDSA-N
MW616.75 g/mol
LogP8.72
Rot. Bonds10

About bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate

bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate (PubChem CID 141044789) has the molecular formula C40H40O6 and a molecular weight of 616.75 g/mol. Its IUPAC name is bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate.

Molecular Properties

Compound Namebis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate
PubChem CID141044789
Molecular FormulaC40H40O6
Molecular Weight616.75 g/mol
Exact Mass616.28
IUPAC Namebis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC(C(=O)C1CCCCC1)c1cccc2ccccc12)OC(C(=O)C1CCCCC1)c1cccc2ccccc12
InChIInChI=1S/C40H40O6/c41-35(45-39(37(43)29-15-3-1-4-16-29)33-23-11-19-27-13-7-9-21-31(27)33)25-26-36(42)46-40(38(44)30-17-5-2-6-18-30)34-24-12-20-28-14-8-10-22-32(28)34/h7-14,19-26,29-30,39-40H,1-6,15-18H2/b26-25+
InChIKeyZDIRRAHTYJMCMY-OCEACIFDSA-N
XLogP8.72
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.75
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[cyclohexyl(naphthalen-1-yl)methyl] acetate
CID 150589052
N-[(2R)-2-hydroxy-2-naphthalen-1-ylethyl]cyclopentanecarboxamide
CID 95367123
2-cycloheptyl-1-naphthalen-1-ylethanamine
CID 114457695
3-cyclodecyl-3-hydroxy-2,4-dinaphthalen-1-ylpentanedioic acid
CID 68534107
2-cyclohexylsulfanyl-1-naphthalen-1-ylethanol
CID 65139691
1-cyclohexyl-3-hydroxy-2-phenylpropan-1-one
CID 171934096
2-cyclohexyl-2-methoxy-1-naphthalen-1-ylethanol
CID 116756473
(1R,2R)-3-amino-1-cyclohexyl-2-naphthalen-1-ylpropan-1-ol
CID 69271499
2-(cyclohexylamino)-2-naphthalen-1-ylethanol
CID 61047481
(2S)-2-[(R)-hydroxy(naphthalen-1-yl)methyl]cyclohexan-1-one
CID 101202152
[(1R)-1-naphthalen-1-ylethyl] acetate
CID 13082477
2-naphthalen-1-yl-2-pyrrolidin-1-ylacetic acid
CID 43803532

Frequently Asked Questions

What is the IUPAC name of bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate?
The IUPAC name of bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate (CID 141044789) is bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate.
What is the SMILES notation for bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate?
The canonical SMILES for bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate is O=C(/C=C/C(=O)OC(C(=O)C1CCCCC1)c1cccc2ccccc12)OC(C(=O)C1CCCCC1)c1cccc2ccccc12.
What is the InChIKey of bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate?
The InChIKey is ZDIRRAHTYJMCMY-OCEACIFDSA-N. The full InChI is InChI=1S/C40H40O6/c41-35(45-39(37(43)29-15-3-1-4-16-29)33-23-11-19-27-13-7-9-21-31(27)33)25-26-36(42)46-40(38(44)30-17-5-2-6-18-30)34-24-12-20-28-14-8-10-22-32(28)34/h7-14,19-26,29-30,39-40H,1-6,15-18H2/b26-25+.
What are the key properties of bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate?
bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate has a molecular weight of 616.75 g/mol, XLogP of 8.72, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-cyclohexyl-1-naphthalen-1-yl-2-oxoethyl) (E)-but-2-enedioate is sourced from PubChem (CID 141044789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).