[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C27H30N2O6 — CID 23097666

IUPAC[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCCC4)C3=O)cc2)c1
InChIInChI=1S/C27H30N2O6/c1-34-22-10-6-7-19(15-22)24(30)17-35-27(33)18-11-13-21(14-12-18)29-25(31)16-23(26(29)32)28-20-8-4-2-3-5-9-20/h6-7,10-15,20,23,28H,2-5,8-9,16-17H2,1H3
InChIKeyLDRPWRUQCROVRS-UHFFFAOYSA-N
MW478.55 g/mol
LogP3.68
Rot. Bonds8

About [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23097666) has the molecular formula C27H30N2O6 and a molecular weight of 478.55 g/mol. Its IUPAC name is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23097666
Molecular FormulaC27H30N2O6
Molecular Weight478.55 g/mol
Exact Mass478.21
IUPAC Name[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCCC4)C3=O)cc2)c1
InChIInChI=1S/C27H30N2O6/c1-34-22-10-6-7-19(15-22)24(30)17-35-27(33)18-11-13-21(14-12-18)29-25(31)16-23(26(29)32)28-20-8-4-2-3-5-9-20/h6-7,10-15,20,23,28H,2-5,8-9,16-17H2,1H3
InChIKeyLDRPWRUQCROVRS-UHFFFAOYSA-N
XLogP3.68
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23099454
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23096155
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(2-ethoxy-2-oxoethyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23098470
2-[1-[4-[2-(3-methoxyphenyl)-2-oxoethoxy]carbonylphenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpyridine-3-carboxylic acid
CID 21167441
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-[2-(pyridine-3-carbonyl)hydrazinyl]pyrrolidin-1-yl]benzoate
CID 21168448
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22782771
[2-(4-methoxyphenyl)-2-oxoethyl] 4-[3-[2-(3-chlorophenyl)ethylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167497
(3R)-3-(cyclopropylamino)-1-(4-methoxyphenyl)pyrrolidine-2,5-dione
CID 822055
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171059

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23097666) is [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is COc1cccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCCC4)C3=O)cc2)c1.
What is the InChIKey of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is LDRPWRUQCROVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O6/c1-34-22-10-6-7-19(15-22)24(30)17-35-27(33)18-11-13-21(14-12-18)29-25(31)16-23(26(29)32)28-20-8-4-2-3-5-9-20/h6-7,10-15,20,23,28H,2-5,8-9,16-17H2,1H3.
What are the key properties of [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 478.55 g/mol, XLogP of 3.68, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23097666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).