[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate

C27H30N2O7 — CID 23099454

IUPAC[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCC4)C3=O)cc2)cc1OC
InChIInChI=1S/C27H30N2O7/c1-34-23-13-10-18(14-24(23)35-2)22(30)16-36-27(33)17-8-11-20(12-9-17)29-25(31)15-21(26(29)32)28-19-6-4-3-5-7-19/h8-14,19,21,28H,3-7,15-16H2,1-2H3
InChIKeyOPDAGTBJVPYPCO-UHFFFAOYSA-N
MW494.54 g/mol
LogP3.30
Rot. Bonds9

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

[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23099454) has the molecular formula C27H30N2O7 and a molecular weight of 494.54 g/mol. Its IUPAC name is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23099454
Molecular FormulaC27H30N2O7
Molecular Weight494.54 g/mol
Exact Mass494.21
IUPAC Name[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCOc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCC4)C3=O)cc2)cc1OC
InChIInChI=1S/C27H30N2O7/c1-34-23-13-10-18(14-24(23)35-2)22(30)16-36-27(33)17-8-11-20(12-9-17)29-25(31)15-21(26(29)32)28-19-6-4-3-5-7-19/h8-14,19,21,28H,3-7,15-16H2,1-2H3
InChIKeyOPDAGTBJVPYPCO-UHFFFAOYSA-N
XLogP3.30
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate with MolForge

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Related Compounds

[2-(3-methoxyphenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23097666
[2-(4-fluorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23096155
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[2,5-dioxo-3-(prop-2-enylamino)pyrrolidin-1-yl]benzoate
CID 22782771
[2-(2,4-dichlorophenyl)-2-oxoethyl] 4-[3-(cycloheptylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21167225
phenacyl 4-[3-[(4-methylcyclohexyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 22782224
[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-[2-(4-sulfamoylphenyl)ethylamino]pyrrolidin-1-yl]benzoate
CID 21171356
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[4-(2-fluorophenyl)piperazin-1-yl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170739
[2-(4-chlorophenyl)-2-oxoethyl] 4-[3-[(1-benzylpiperidin-4-yl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21170123
methyl 4-[3-[(3,4-dimethoxyphenyl)methylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2936356
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-[(3-cyano-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)sulfanyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 21171467
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23099454) is [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is COc1ccc(C(=O)COC(=O)c2ccc(N3C(=O)CC(NC4CCCCC4)C3=O)cc2)cc1OC.
What is the InChIKey of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is OPDAGTBJVPYPCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7/c1-34-23-13-10-18(14-24(23)35-2)22(30)16-36-27(33)17-8-11-20(12-9-17)29-25(31)15-21(26(29)32)28-19-6-4-3-5-7-19/h8-14,19,21,28H,3-7,15-16H2,1-2H3.
What are the key properties of [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate?
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 494.54 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-[3-(cyclohexylamino)-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23099454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).