ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

C31H28F3NO4 — CID 102239594

IUPACethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C)cc2)n(CC(=O)OC)c1-c1ccc(C)cc1
InChIInChI=1S/C31H28F3NO4/c1-5-39-30(37)27-26(21-14-16-24(17-15-21)31(32,33)34)28(22-10-6-19(2)7-11-22)35(18-25(36)38-4)29(27)23-12-8-20(3)9-13-23/h6-17H,5,18H2,1-4H3
InChIKeyGJUGAPQCPCISHK-UHFFFAOYSA-N
MW535.56 g/mol
LogP7.47
Rot. Bonds7

About ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate

ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (PubChem CID 102239594) has the molecular formula C31H28F3NO4 and a molecular weight of 535.56 g/mol. Its IUPAC name is ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
PubChem CID102239594
Molecular FormulaC31H28F3NO4
Molecular Weight535.56 g/mol
Exact Mass535.20
IUPAC Nameethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C)cc2)n(CC(=O)OC)c1-c1ccc(C)cc1
InChIInChI=1S/C31H28F3NO4/c1-5-39-30(37)27-26(21-14-16-24(17-15-21)31(32,33)34)28(22-10-6-19(2)7-11-22)35(18-25(36)38-4)29(27)23-12-8-20(3)9-13-23/h6-17H,5,18H2,1-4H3
InChIKeyGJUGAPQCPCISHK-UHFFFAOYSA-N
XLogP7.47
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.56
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(ethoxycarbonyl)-2-methyl-5-phenyl-1H-pyrrol-1-yl]butanoic acid
CID 3245731
Methyl 1-benzyl-4-(4-cyanophenyl)-2,5-dimethylpyrrole-3-carboxylate
CID 57390871
Methyl 1-benzyl-4-[4-cyano-3-(trifluoromethyl)phenyl]-2,5-dimethylpyrrole-3-carboxylate
CID 57392687
1H-Pyrrole-1-acetic acid, 3-(ethoxycarbonyl)-2-methyl-5-phenyl-
CID 3235924
Ethyl 2-methyl-1-[3-oxo-3-[4-(trifluoromethyl)anilino]propyl]-5-phenylpyrrole-3-carboxylate
CID 4451701
ethyl 2,4-dimethyl-1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-5-phenyl-1H-pyrrole-3-carboxylate
CID 5308280
ethyl 2,4-dimethyl-1-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenyl-1H-pyrrole-3-carboxylate
CID 5308451
Ethyl 1-{[(2-fluorophenyl)carbamoyl]methyl}-2-methyl-5-(4-methylphenyl)-1H-pyrrole-3-carboxylate
CID 16010358
Ethyl 5-(4-fluorophenyl)-2-methyl-1-(2-{[(4-methylphenyl)methyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 16034404
Ethyl 2-methyl-5-(4-methylphenyl)-1-(2-{[3-(trifluoromethyl)phenyl]carbamoyl}ethyl)-1H-pyrrole-3-carboxylate
CID 45488320
Methyl 1-benzyl-2,5-dimethyl-4-phenylpyrrole-3-carboxylate
CID 57401372
dimethyl 5-(4-methylphenyl)-2,3-dihydro-1H-pyrrolizine-6,7-dicarboxylate
CID 1473408

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The IUPAC name of ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate (CID 102239594) is ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The canonical SMILES for ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(F)(F)F)cc2)c(-c2ccc(C)cc2)n(CC(=O)OC)c1-c1ccc(C)cc1.
What is the InChIKey of ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
The InChIKey is GJUGAPQCPCISHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3NO4/c1-5-39-30(37)27-26(21-14-16-24(17-15-21)31(32,33)34)28(22-10-6-19(2)7-11-22)35(18-25(36)38-4)29(27)23-12-8-20(3)9-13-23/h6-17H,5,18H2,1-4H3.
What are the key properties of ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate?
ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate has a molecular weight of 535.56 g/mol, XLogP of 7.47, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-methoxy-2-oxoethyl)-2,5-bis(4-methylphenyl)-4-[4-(trifluoromethyl)phenyl]pyrrole-3-carboxylate is sourced from PubChem (CID 102239594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).