ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

C26H23ClN2O6 — CID 23743770

IUPACethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O6/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3
InChIKeyMRSAHADPCISMDX-UHFFFAOYSA-N
MW494.93 g/mol
LogP4.01
Rot. Bonds8

About ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate

ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (PubChem CID 23743770) has the molecular formula C26H23ClN2O6 and a molecular weight of 494.93 g/mol. Its IUPAC name is ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
PubChem CID23743770
Molecular FormulaC26H23ClN2O6
Molecular Weight494.93 g/mol
Exact Mass494.12
IUPAC Nameethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1
InChIInChI=1S/C26H23ClN2O6/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3
InChIKeyMRSAHADPCISMDX-UHFFFAOYSA-N
XLogP4.01
TPSA97.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.93
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(thiophen-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970966
N-(furan-2-ylmethyl)-N-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-phenylacetamide
CID 23802125
N-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1364893
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 3121023
N-[(3R)-1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 1109163
N-[1-(4-bromophenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)propanamide
CID 2866571
N-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 23830936
N-[2,5-dioxo-1-(4-propan-2-ylphenyl)pyrrolidin-3-yl]-N-(furan-2-ylmethyl)butanamide
CID 23915164
ethyl 4-[3-[1,3-benzodioxol-5-ylmethyl-(4-chlorophenyl)sulfonylamino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23970725
ethyl 4-[3-[benzyl-(2-fluorobenzoyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23774432
ethyl 4-[(3S)-3-[(4-chlorophenyl)methyl]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 1302728
ethyl 4-[3-[(2-methylbenzoyl)-[(4-methylphenyl)methyl]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 23944553

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The IUPAC name of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate (CID 23743770) is ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The canonical SMILES for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)CC(N(Cc3ccco3)C(=O)Cc3ccc(Cl)cc3)C2=O)cc1.
What is the InChIKey of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
The InChIKey is MRSAHADPCISMDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN2O6/c1-2-34-26(33)18-7-11-20(12-8-18)29-24(31)15-22(25(29)32)28(16-21-4-3-13-35-21)23(30)14-17-5-9-19(27)10-6-17/h3-13,22H,2,14-16H2,1H3.
What are the key properties of ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate?
ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate has a molecular weight of 494.93 g/mol, XLogP of 4.01, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-[[2-(4-chlorophenyl)acetyl]-(furan-2-ylmethyl)amino]-2,5-dioxopyrrolidin-1-yl]benzoate is sourced from PubChem (CID 23743770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).