(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

C37H37BrClF3N2O4 — CID 70012485

IUPAC(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H26O3.C15H11BrClF3N2O/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h5-10,12-13,19-20H,11,14H2,1-4H3;3-6H,2,8H2,1H3
InChIKeyHDOAYAVTJKXNRV-UHFFFAOYSA-N
MW746.06 g/mol
LogP10.61
Rot. Bonds10

About (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile

(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (PubChem CID 70012485) has the molecular formula C37H37BrClF3N2O4 and a molecular weight of 746.06 g/mol. Its IUPAC name is (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.

Molecular Properties

Compound Name(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
PubChem CID70012485
Molecular FormulaC37H37BrClF3N2O4
Molecular Weight746.06 g/mol
Exact Mass744.16
IUPAC Name(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile
SMILESCC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H26O3.C15H11BrClF3N2O/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h5-10,12-13,19-20H,11,14H2,1-4H3;3-6H,2,8H2,1H3
InChIKeyHDOAYAVTJKXNRV-UHFFFAOYSA-N
XLogP10.61
TPSA77.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.06
LogP ≤ 510.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The IUPAC name of (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile (CID 70012485) is (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile.
What is the SMILES notation for (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The canonical SMILES for (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C.CCOCn1c(-c2ccc(Cl)cc2)c(C#N)c(Br)c1C(F)(F)F.
What is the InChIKey of (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
The InChIKey is HDOAYAVTJKXNRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O3.C15H11BrClF3N2O/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16;1-2-23-8-22-13(9-3-5-10(17)6-4-9)11(7-21)12(16)14(22)15(18,19)20/h5-10,12-13,19-20H,11,14H2,1-4H3;3-6H,2,8H2,1H3.
What are the key properties of (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile?
(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile has a molecular weight of 746.06 g/mol, XLogP of 10.61, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1-carboxylate;4-bromo-2-(4-chlorophenyl)-1-(ethoxymethyl)-5-(trifluoromethyl)pyrrole-3-carbonitrile is sourced from PubChem (CID 70012485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).