ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate

C34H34F6N2O2 — CID 169046257

IUPACethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)/C(=C(\c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C)N=C1C
InChIInChI=1S/C34H34F6N2O2/c1-9-44-31(43)27-18(3)30(42-20(27)5)28(21-10-12-22(13-11-21)32(6,7)8)29-17(2)26(19(4)41-29)24-15-14-23(33(35,36)37)16-25(24)34(38,39)40/h10-16,41H,9H2,1-8H3/b30-28-
InChIKeyVINYVGJDKALMMH-HYOGKJQXSA-N
MW616.65 g/mol
LogP9.75
Rot. Bonds5

About ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate

ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate (PubChem CID 169046257) has the molecular formula C34H34F6N2O2 and a molecular weight of 616.65 g/mol. Its IUPAC name is ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
PubChem CID169046257
Molecular FormulaC34H34F6N2O2
Molecular Weight616.65 g/mol
Exact Mass616.25
IUPAC Nameethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate
SMILESCCOC(=O)C1=C(C)/C(=C(\c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C)N=C1C
InChIInChI=1S/C34H34F6N2O2/c1-9-44-31(43)27-18(3)30(42-20(27)5)28(21-10-12-22(13-11-21)32(6,7)8)29-17(2)26(19(4)41-29)24-15-14-23(33(35,36)37)16-25(24)34(38,39)40/h10-16,41H,9H2,1-8H3/b30-28-
InChIKeyVINYVGJDKALMMH-HYOGKJQXSA-N
XLogP9.75
TPSA54.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.65
LogP ≤ 59.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

2-[(4-tert-butylphenyl)-(4-fluoro-3,5-dimethyl-1H-pyrrol-2-yl)methylidene]-4-ethyl-3,5-dimethylpyrrole
CID 164940620
ethyl 3,5-dimethyl-4-[2-(trifluoromethyl)phenyl]-1H-pyrrole-2-carboxylate
CID 59807541
ethyl 3-(trifluoromethyl)-4-[4-(trifluoromethyl)phenyl]benzoate
CID 119013664
ethyl 4-[4-[(4-tert-butylphenyl)methylcarbamoyl]phenyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 11743549
ethyl 4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)benzoate
CID 102390043
ethyl 3-chloro-5-(trifluoromethyl)benzoate
CID 46311318
ethyl 4-[2-[4-(trifluoromethyl)phenyl]ethyl]benzoate
CID 118033133
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
ethyl 5-amino-3-(trifluoromethyl)-1H-pyrrole-2-carboxylate
CID 141269481
ethyl 3-pyridin-4-yl-4-(trifluoromethyl)benzoate
CID 46317774
diethyl 5-[4-(trifluoromethyl)phenyl]benzene-1,3-dicarboxylate
CID 102309661
(2Z)-2-[(4-iodophenyl)-(3,4,5-trimethyl-1H-pyrrol-2-yl)methylidene]-3,4,5-trimethylpyrrole
CID 177485940

Frequently Asked Questions

What is the IUPAC name of ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate (CID 169046257) is ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate is CCOC(=O)C1=C(C)/C(=C(\c2ccc(C(C)(C)C)cc2)c2[nH]c(C)c(-c3ccc(C(F)(F)F)cc3C(F)(F)F)c2C)N=C1C.
What is the InChIKey of ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
The InChIKey is VINYVGJDKALMMH-HYOGKJQXSA-N. The full InChI is InChI=1S/C34H34F6N2O2/c1-9-44-31(43)27-18(3)30(42-20(27)5)28(21-10-12-22(13-11-21)32(6,7)8)29-17(2)26(19(4)41-29)24-15-14-23(33(35,36)37)16-25(24)34(38,39)40/h10-16,41H,9H2,1-8H3/b30-28-.
What are the key properties of ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate?
ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate has a molecular weight of 616.65 g/mol, XLogP of 9.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5Z)-5-[[4-[2,4-bis(trifluoromethyl)phenyl]-3,5-dimethyl-1H-pyrrol-2-yl]-(4-tert-butylphenyl)methylidene]-2,4-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 169046257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).