ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate

C26H30FNO5 — CID 102251129

IUPACethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(F)cc2)C(C)(C)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C26H30FNO5/c1-6-33-25(30)23-20(15-17-7-10-19(27)11-8-17)26(2,3)28(24(23)29)14-13-18-9-12-21(31-4)22(16-18)32-5/h7-12,16H,6,13-15H2,1-5H3
InChIKeyDJOPLTGLIATPJO-UHFFFAOYSA-N
MW455.53 g/mol
LogP4.11
Rot. Bonds9

About ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate

ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate (PubChem CID 102251129) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
PubChem CID102251129
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Nameethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(Cc2ccc(F)cc2)C(C)(C)N(CCc2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C26H30FNO5/c1-6-33-25(30)23-20(15-17-7-10-19(27)11-8-17)26(2,3)28(24(23)29)14-13-18-9-12-21(31-4)22(16-18)32-5/h7-12,16H,6,13-15H2,1-5H3
InChIKeyDJOPLTGLIATPJO-UHFFFAOYSA-N
XLogP4.11
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3,4-dibromo-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-iodopyrrole-2-carboxylate
CID 164681897
2-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]ethanamine;oxalic acid
CID 17367733
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-hydroxy-4,5-dimethyl-2-oxopyrrole-3-carbonitrile
CID 11500649
1-[2-(3,4-dimethoxyphenyl)ethyl]-5-ethyl-2-methylpyrrole-3-carboxamide
CID 3723849
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2301428
methyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(2-fluorophenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 1331575
ethyl 4-[(4-fluorophenyl)methyl]benzoate
CID 71541120
ethyl 1-[2-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-oxoethyl]-4-(4-fluorophenyl)-6-methyl-2-oxo-3,4-dihydropyridine-5-carboxylate
CID 42761315
1-[2-(3,4-dimethoxyphenyl)ethyl]-N-[2-(4-fluorophenyl)ethyl]-5-oxopyrrolidine-3-carboxamide
CID 42990212
[1-[2-(3,4-dimethoxyphenyl)ethyl]piperidin-4-yl]-(4-fluorophenyl)methanone
CID 14551556
(2R)-3-(cyclopropanecarbonyl)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(4-fluorophenyl)-4-hydroxy-2H-pyrrol-5-one
CID 27371072
ethyl 5-(3,4-dimethoxyphenyl)pentanoate
CID 15833333

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The IUPAC name of ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate (CID 102251129) is ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate is CCOC(=O)C1=C(Cc2ccc(F)cc2)C(C)(C)N(CCc2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
The InChIKey is DJOPLTGLIATPJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c1-6-33-25(30)23-20(15-17-7-10-19(27)11-8-17)26(2,3)28(24(23)29)14-13-18-9-12-21(31-4)22(16-18)32-5/h7-12,16H,6,13-15H2,1-5H3.
What are the key properties of ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate?
ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate has a molecular weight of 455.53 g/mol, XLogP of 4.11, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-fluorophenyl)methyl]-5,5-dimethyl-2-oxopyrrole-3-carboxylate is sourced from PubChem (CID 102251129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).