ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate

C26H27NO7 — CID 122534949

IUPACethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC2CCCCC2)cc1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27NO7/c1-2-32-26(31)23(28)20-13-12-19(33-15-17-8-4-3-5-9-17)14-18(20)16-34-27-24(29)21-10-6-7-11-22(21)25(27)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3
InChIKeyOYZMSPLMAQSOOT-UHFFFAOYSA-N
MW465.50 g/mol
LogP4.12
Rot. Bonds9

About ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate

ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate (PubChem CID 122534949) has the molecular formula C26H27NO7 and a molecular weight of 465.50 g/mol. Its IUPAC name is ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate
PubChem CID122534949
Molecular FormulaC26H27NO7
Molecular Weight465.50 g/mol
Exact Mass465.18
IUPAC Nameethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1ccc(OCC2CCCCC2)cc1CON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H27NO7/c1-2-32-26(31)23(28)20-13-12-19(33-15-17-8-4-3-5-9-17)14-18(20)16-34-27-24(29)21-10-6-7-11-22(21)25(27)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3
InChIKeyOYZMSPLMAQSOOT-UHFFFAOYSA-N
XLogP4.12
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.50
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate with MolForge

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Related Compounds

ethyl 2-[7-[(1,3-dioxoisoindol-2-yl)oxymethyl]-1-methylindazol-6-yl]-2-oxoacetate
CID 134251635
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CID 117383431
cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 10023300
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CID 117442405
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ethyl 2-(cyclohexylmethoxy)-6-methyl-4-phenylmethoxybenzoate
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2-[2-[3-(cyclobutylmethoxy)phenoxy]ethyl]isoindole-1,3-dione
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CID 66324490
1-(cyclohexylmethoxy)-4-phenylbenzene
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cyclohexyl-(4-ethoxy-2-hydroxyphenyl)methanone
CID 12660809

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate?
The IUPAC name of ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate (CID 122534949) is ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate is CCOC(=O)C(=O)c1ccc(OCC2CCCCC2)cc1CON1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate?
The InChIKey is OYZMSPLMAQSOOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO7/c1-2-32-26(31)23(28)20-13-12-19(33-15-17-8-4-3-5-9-17)14-18(20)16-34-27-24(29)21-10-6-7-11-22(21)25(27)30/h6-7,10-14,17H,2-5,8-9,15-16H2,1H3.
What are the key properties of ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate?
ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate has a molecular weight of 465.50 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(cyclohexylmethoxy)-2-[(1,3-dioxoisoindol-2-yl)oxymethyl]phenyl]-2-oxoacetate is sourced from PubChem (CID 122534949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).