1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one

C28H39ClN2O4 — CID 161221305

IUPAC1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CCC(=O)N1.COc1ccc(CCl)cc1.COc1ccc(CN2C(=O)CCC2(C)C)cc1
InChIInChI=1S/C14H19NO2.C8H9ClO.C6H11NO/c1-14(2)9-8-13(16)15(14)10-11-4-6-12(17-3)7-5-11;1-10-8-4-2-7(6-9)3-5-8;1-6(2)4-3-5(8)7-6/h4-7H,8-10H2,1-3H3;2-5H,6H2,1H3;3-4H2,1-2H3,(H,7,8)
InChIKeyUXNWUBOJPYDKEB-UHFFFAOYSA-N
MW503.08 g/mol
LogP5.71
Rot. Bonds5

About 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one

1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one (PubChem CID 161221305) has the molecular formula C28H39ClN2O4 and a molecular weight of 503.08 g/mol. Its IUPAC name is 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one
PubChem CID161221305
Molecular FormulaC28H39ClN2O4
Molecular Weight503.08 g/mol
Exact Mass502.26
IUPAC Name1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one
SMILESCC1(C)CCC(=O)N1.COc1ccc(CCl)cc1.COc1ccc(CN2C(=O)CCC2(C)C)cc1
InChIInChI=1S/C14H19NO2.C8H9ClO.C6H11NO/c1-14(2)9-8-13(16)15(14)10-11-4-6-12(17-3)7-5-11;1-10-8-4-2-7(6-9)3-5-8;1-6(2)4-3-5(8)7-6/h4-7H,8-10H2,1-3H3;2-5H,6H2,1H3;3-4H2,1-2H3,(H,7,8)
InChIKeyUXNWUBOJPYDKEB-UHFFFAOYSA-N
XLogP5.71
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 55.71
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 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one?
The IUPAC name of 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one (CID 161221305) is 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one.
What is the SMILES notation for 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one?
The canonical SMILES for 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one is CC1(C)CCC(=O)N1.COc1ccc(CCl)cc1.COc1ccc(CN2C(=O)CCC2(C)C)cc1.
What is the InChIKey of 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one?
The InChIKey is UXNWUBOJPYDKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2.C8H9ClO.C6H11NO/c1-14(2)9-8-13(16)15(14)10-11-4-6-12(17-3)7-5-11;1-10-8-4-2-7(6-9)3-5-8;1-6(2)4-3-5(8)7-6/h4-7H,8-10H2,1-3H3;2-5H,6H2,1H3;3-4H2,1-2H3,(H,7,8).
What are the key properties of 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one?
1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one has a molecular weight of 503.08 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-4-methoxybenzene;5,5-dimethylpyrrolidin-2-one;1-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolidin-2-one is sourced from PubChem (CID 161221305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).