chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate

C32H41ClN2O2 — CID 155696913

IUPACchloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc1.CCl
InChIInChI=1S/C31H38N2O2.CH3Cl/c1-4-35-30(34)29-6-5-15-33(29)21-23-7-11-27(12-8-23)32-28-13-9-26(10-14-28)31(3)19-24-16-22(2)17-25(18-24)20-31;1-2/h5-15,22,24-25,32H,4,16-21H2,1-3H3;1H3
InChIKeyZEBZJZCJOGTXDW-UHFFFAOYSA-N
MW521.15 g/mol
LogP8.42
Rot. Bonds7

About chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate

chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate (PubChem CID 155696913) has the molecular formula C32H41ClN2O2 and a molecular weight of 521.15 g/mol. Its IUPAC name is chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namechloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate
PubChem CID155696913
Molecular FormulaC32H41ClN2O2
Molecular Weight521.15 g/mol
Exact Mass520.29
IUPAC Namechloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate
SMILESCCOC(=O)c1cccn1Cc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc1.CCl
InChIInChI=1S/C31H38N2O2.CH3Cl/c1-4-35-30(34)29-6-5-15-33(29)21-23-7-11-27(12-8-23)32-28-13-9-26(10-14-28)31(3)19-24-16-22(2)17-25(18-24)20-31;1-2/h5-15,22,24-25,32H,4,16-21H2,1-3H3;1H3
InChIKeyZEBZJZCJOGTXDW-UHFFFAOYSA-N
XLogP8.42
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.15
LogP ≤ 58.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate?
The IUPAC name of chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate (CID 155696913) is chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate.
What is the SMILES notation for chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate?
The canonical SMILES for chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate is CCOC(=O)c1cccn1Cc1ccc(Nc2ccc(C3(C)CC4CC(C)CC(C4)C3)cc2)cc1.CCl.
What is the InChIKey of chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate?
The InChIKey is ZEBZJZCJOGTXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O2.CH3Cl/c1-4-35-30(34)29-6-5-15-33(29)21-23-7-11-27(12-8-23)32-28-13-9-26(10-14-28)31(3)19-24-16-22(2)17-25(18-24)20-31;1-2/h5-15,22,24-25,32H,4,16-21H2,1-3H3;1H3.
What are the key properties of chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate?
chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate has a molecular weight of 521.15 g/mol, XLogP of 8.42, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;ethyl 1-[[4-[4-(3,7-dimethyl-3-bicyclo[3.3.1]nonanyl)anilino]phenyl]methyl]pyrrole-2-carboxylate is sourced from PubChem (CID 155696913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).