5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine

C23H29BrN2O4 — CID 135297112

IUPAC5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
SMILESCOCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H29BrN2O4/c1-23(2)11-10-20(26(23)25-27)18-14-21(29-13-7-12-28-3)22(15-19(18)24)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15,20H,7,10-13,16H2,1-3H3
InChIKeyCHSMUKVTNOXNDI-UHFFFAOYSA-N
MW477.40 g/mol
LogP6.04
Rot. Bonds10

About 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine

5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine (PubChem CID 135297112) has the molecular formula C23H29BrN2O4 and a molecular weight of 477.40 g/mol. Its IUPAC name is 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine.

Molecular Properties

Compound Name5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
PubChem CID135297112
Molecular FormulaC23H29BrN2O4
Molecular Weight477.40 g/mol
Exact Mass476.13
IUPAC Name5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine
SMILESCOCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C23H29BrN2O4/c1-23(2)11-10-20(26(23)25-27)18-14-21(29-13-7-12-28-3)22(15-19(18)24)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15,20H,7,10-13,16H2,1-3H3
InChIKeyCHSMUKVTNOXNDI-UHFFFAOYSA-N
XLogP6.04
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.40
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The IUPAC name of 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine (CID 135297112) is 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine.
What is the SMILES notation for 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The canonical SMILES for 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine is COCCCOc1cc(C2CCC(C)(C)N2N=O)c(Br)cc1OCc1ccccc1.
What is the InChIKey of 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
The InChIKey is CHSMUKVTNOXNDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O4/c1-23(2)11-10-20(26(23)25-27)18-14-21(29-13-7-12-28-3)22(15-19(18)24)30-16-17-8-5-4-6-9-17/h4-6,8-9,14-15,20H,7,10-13,16H2,1-3H3.
What are the key properties of 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine?
5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine has a molecular weight of 477.40 g/mol, XLogP of 6.04, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-bromo-5-(3-methoxypropoxy)-4-phenylmethoxyphenyl]-2,2-dimethyl-1-nitrosopyrrolidine is sourced from PubChem (CID 135297112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).