1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one

C50H68IN3O3 — CID 161440501

IUPAC1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1.CCCC(C(=O)c1ccc(I)cc1)N1CCCC1.Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIInChI=1S/C18H23NO.C17H25NO.C15H20INO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19;1-13(2)12-16(18-10-4-5-11-18)17(19)15-8-6-14(3)7-9-15;1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h9-12,17H,4-6,8,13-14H2,1-2H3;6-9,13,16H,4-5,10-12H2,1-3H3;6-9,14H,2-5,10-11H2,1H3
InChIKeyVZFAGFYTQOVVOD-UHFFFAOYSA-N
MW886.02 g/mol
LogP10.93
Rot. Bonds15

About 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one

1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one (PubChem CID 161440501) has the molecular formula C50H68IN3O3 and a molecular weight of 886.02 g/mol. Its IUPAC name is 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one.

Molecular Properties

Compound Name1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
PubChem CID161440501
Molecular FormulaC50H68IN3O3
Molecular Weight886.02 g/mol
Exact Mass885.43
IUPAC Name1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one
SMILESCC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1.CCCC(C(=O)c1ccc(I)cc1)N1CCCC1.Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1
InChIInChI=1S/C18H23NO.C17H25NO.C15H20INO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19;1-13(2)12-16(18-10-4-5-11-18)17(19)15-8-6-14(3)7-9-15;1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h9-12,17H,4-6,8,13-14H2,1-2H3;6-9,13,16H,4-5,10-12H2,1-3H3;6-9,14H,2-5,10-11H2,1H3
InChIKeyVZFAGFYTQOVVOD-UHFFFAOYSA-N
XLogP10.93
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.02
LogP ≤ 510.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The IUPAC name of 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one (CID 161440501) is 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one.
What is the SMILES notation for 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The canonical SMILES for 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one is CC#Cc1ccc(C(=O)C(CCC)N2CCCC2)cc1.CCCC(C(=O)c1ccc(I)cc1)N1CCCC1.Cc1ccc(C(=O)C(CC(C)C)N2CCCC2)cc1.
What is the InChIKey of 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
The InChIKey is VZFAGFYTQOVVOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO.C17H25NO.C15H20INO/c1-3-7-15-9-11-16(12-10-15)18(20)17(8-4-2)19-13-5-6-14-19;1-13(2)12-16(18-10-4-5-11-18)17(19)15-8-6-14(3)7-9-15;1-2-5-14(17-10-3-4-11-17)15(18)12-6-8-13(16)9-7-12/h9-12,17H,4-6,8,13-14H2,1-2H3;6-9,13,16H,4-5,10-12H2,1-3H3;6-9,14H,2-5,10-11H2,1H3.
What are the key properties of 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one?
1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one has a molecular weight of 886.02 g/mol, XLogP of 10.93, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-iodophenyl)-2-pyrrolidin-1-ylpentan-1-one;4-methyl-1-(4-methylphenyl)-2-pyrrolidin-1-ylpentan-1-one;1-(4-prop-1-ynylphenyl)-2-pyrrolidin-1-ylpentan-1-one is sourced from PubChem (CID 161440501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).