tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate

C28H30Cl2F3NO4 — CID 86696003

IUPACtert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate
SMILESCc1cc(C2=NC(C(=O)OC(C)(C)C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30Cl2F3NO4/c1-15-10-16(8-9-20(15)23(35)37-25(2,3)4)21-14-27(28(31,32)33,17-11-18(29)13-19(30)12-17)22(34-21)24(36)38-26(5,6)7/h8-13,22H,14H2,1-7H3
InChIKeyIWCLKVDBCBLOPY-UHFFFAOYSA-N
MW572.45 g/mol
LogP7.66
Rot. Bonds4

About tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate

tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate (PubChem CID 86696003) has the molecular formula C28H30Cl2F3NO4 and a molecular weight of 572.45 g/mol. Its IUPAC name is tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate
PubChem CID86696003
Molecular FormulaC28H30Cl2F3NO4
Molecular Weight572.45 g/mol
Exact Mass571.15
IUPAC Nametert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate
SMILESCc1cc(C2=NC(C(=O)OC(C)(C)C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C
InChIInChI=1S/C28H30Cl2F3NO4/c1-15-10-16(8-9-20(15)23(35)37-25(2,3)4)21-14-27(28(31,32)33,17-11-18(29)13-19(30)12-17)22(34-21)24(36)38-26(5,6)7/h8-13,22H,14H2,1-7H3
InChIKeyIWCLKVDBCBLOPY-UHFFFAOYSA-N
XLogP7.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.45
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate?
The IUPAC name of tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate (CID 86696003) is tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate.
What is the SMILES notation for tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate?
The canonical SMILES for tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate is Cc1cc(C2=NC(C(=O)OC(C)(C)C)C(c3cc(Cl)cc(Cl)c3)(C(F)(F)F)C2)ccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate?
The InChIKey is IWCLKVDBCBLOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30Cl2F3NO4/c1-15-10-16(8-9-20(15)23(35)37-25(2,3)4)21-14-27(28(31,32)33,17-11-18(29)13-19(30)12-17)22(34-21)24(36)38-26(5,6)7/h8-13,22H,14H2,1-7H3.
What are the key properties of tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate?
tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate has a molecular weight of 572.45 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3,5-dichlorophenyl)-5-[3-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]-3-(trifluoromethyl)-2,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 86696003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).