[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

C20H20Br2ClNO2 — CID 12959811

IUPAC[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCn1ccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20Br2ClNO2/c1-20(2)16(10-17(21)22)18(20)19(25)26-12-24-8-7-14(11-24)9-13-3-5-15(23)6-4-13/h3-8,10-11,16,18H,9,12H2,1-2H3
InChIKeyMYWZRSYDWLWHCK-UHFFFAOYSA-N
MW501.65 g/mol
LogP6.14
Rot. Bonds6

About [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate

[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 12959811) has the molecular formula C20H20Br2ClNO2 and a molecular weight of 501.65 g/mol. Its IUPAC name is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID12959811
Molecular FormulaC20H20Br2ClNO2
Molecular Weight501.65 g/mol
Exact Mass498.95
IUPAC Name[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCC1(C)C(C=C(Br)Br)C1C(=O)OCn1ccc(Cc2ccc(Cl)cc2)c1
InChIInChI=1S/C20H20Br2ClNO2/c1-20(2)16(10-17(21)22)18(20)19(25)26-12-24-8-7-14(11-24)9-13-3-5-15(23)6-4-13/h3-8,10-11,16,18H,9,12H2,1-2H3
InChIKeyMYWZRSYDWLWHCK-UHFFFAOYSA-N
XLogP6.14
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.65
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 12959811) is [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is CC1(C)C(C=C(Br)Br)C1C(=O)OCn1ccc(Cc2ccc(Cl)cc2)c1.
What is the InChIKey of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is MYWZRSYDWLWHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Br2ClNO2/c1-20(2)16(10-17(21)22)18(20)19(25)26-12-24-8-7-14(11-24)9-13-3-5-15(23)6-4-13/h3-8,10-11,16,18H,9,12H2,1-2H3.
What are the key properties of [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate?
[3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 501.65 g/mol, XLogP of 6.14, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(4-chlorophenyl)methyl]pyrrol-1-yl]methyl 3-(2,2-dibromoethenyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 12959811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).