ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate

C24H26ClNO3 — CID 134971311

IUPACethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2Cl)C(C)(CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H26ClNO3/c1-4-24(3)19(15-18-13-9-10-14-20(18)25)21(23(28)29-5-2)22(27)26(24)16-17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyJINJSFOPBAXSNL-UHFFFAOYSA-N
MW411.93 g/mol
LogP4.95
Rot. Bonds7

About ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate

ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate (PubChem CID 134971311) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
PubChem CID134971311
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Nameethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccccc2Cl)C(C)(CC)N(Cc2ccccc2)C1=O
InChIInChI=1S/C24H26ClNO3/c1-4-24(3)19(15-18-13-9-10-14-20(18)25)21(23(28)29-5-2)22(27)26(24)16-17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3
InChIKeyJINJSFOPBAXSNL-UHFFFAOYSA-N
XLogP4.95
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.93
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate (CID 134971311) is ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2ccccc2Cl)C(C)(CC)N(Cc2ccccc2)C1=O.
What is the InChIKey of ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
The InChIKey is JINJSFOPBAXSNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClNO3/c1-4-24(3)19(15-18-13-9-10-14-20(18)25)21(23(28)29-5-2)22(27)26(24)16-17-11-7-6-8-12-17/h6-14H,4-5,15-16H2,1-3H3.
What are the key properties of ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate?
ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate has a molecular weight of 411.93 g/mol, XLogP of 4.95, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-4-[(2-chlorophenyl)methyl]-5-ethyl-5-methyl-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 134971311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).