ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate

C30H36FNO5 — CID 175442186

IUPACethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(c2ccc(C(C)(C)C)cc2)C(c2ccc(F)cc2)=C1CC(=O)OCC
InChIInChI=1S/C30H36FNO5/c1-7-36-25(33)17-18-30(6)24(19-26(34)37-8-2)27(20-9-13-22(31)14-10-20)32(28(30)35)23-15-11-21(12-16-23)29(3,4)5/h9-16H,7-8,17-19H2,1-6H3
InChIKeyIRJMMWQEGHJUBG-UHFFFAOYSA-N
MW509.62 g/mol
LogP6.18
Rot. Bonds9

About ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate

ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate (PubChem CID 175442186) has the molecular formula C30H36FNO5 and a molecular weight of 509.62 g/mol. Its IUPAC name is ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate.

Molecular Properties

Compound Nameethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate
PubChem CID175442186
Molecular FormulaC30H36FNO5
Molecular Weight509.62 g/mol
Exact Mass509.26
IUPAC Nameethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate
SMILESCCOC(=O)CCC1(C)C(=O)N(c2ccc(C(C)(C)C)cc2)C(c2ccc(F)cc2)=C1CC(=O)OCC
InChIInChI=1S/C30H36FNO5/c1-7-36-25(33)17-18-30(6)24(19-26(34)37-8-2)27(20-9-13-22(31)14-10-20)32(28(30)35)23-15-11-21(12-16-23)29(3,4)5/h9-16H,7-8,17-19H2,1-6H3
InChIKeyIRJMMWQEGHJUBG-UHFFFAOYSA-N
XLogP6.18
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(N-methylanilino)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 2345690
[2-(N-methylanilino)-2-oxoethyl] 1-(2-fluorophenyl)cyclopentane-1-carboxylate
CID 2370621
1-(4-ethylphenyl)-4-(4-fluorophenyl)-4,7-dihydrofuro[3,4-b]pyridine-2,5(1H,3H)-dione
CID 5294776
ethyl (2S)-2-cyano-2-[(3S)-1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-2-(4-methylphenyl)acetate
CID 139260180
(R)-Ethyl-2,2-difluoro-4-methyl-5-oxo-4-(p-tolyl)-5-(p-tolylamino)pentanoate
CID 155510282
4-(4-Fluorophenyl)-1-(4-methylphenyl)-1H,2H,3H,4H,5H,7H-furo[3,4-B]pyridine-2,5-dione
CID 20423830
3-(3,4-difluorophenyl)-5-(N-methylanilino)-5-oxopentanoic acid
CID 19029307
Ethyl 5-[4-(2-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183717
Ethyl 5-[4-(4-fluorophenyl)piperazin-1-yl]-2-phenyl-2-propan-2-ylpentanoate
CID 46183718
Ethyl 2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
CID 67108455
ethyl (5R,7S)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
CID 67108456
ethyl (5R,7R)-2-(3,5-difluorophenyl)-1-oxo-2-azaspiro[4.5]decane-7-carboxylate
CID 67108503

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate?
The IUPAC name of ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate (CID 175442186) is ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate.
What is the SMILES notation for ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate?
The canonical SMILES for ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate is CCOC(=O)CCC1(C)C(=O)N(c2ccc(C(C)(C)C)cc2)C(c2ccc(F)cc2)=C1CC(=O)OCC.
What is the InChIKey of ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate?
The InChIKey is IRJMMWQEGHJUBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FNO5/c1-7-36-25(33)17-18-30(6)24(19-26(34)37-8-2)27(20-9-13-22(31)14-10-20)32(28(30)35)23-15-11-21(12-16-23)29(3,4)5/h9-16H,7-8,17-19H2,1-6H3.
What are the key properties of ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate?
ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate has a molecular weight of 509.62 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-(4-tert-butylphenyl)-4-(2-ethoxy-2-oxoethyl)-5-(4-fluorophenyl)-3-methyl-2-oxopyrrol-3-yl]propanoate is sourced from PubChem (CID 175442186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).