1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one

C23H21ClN2O3 — CID 11742216

IUPAC1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(c3cccc(N)c3)C2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-28-21-9-8-15(10-22(21)29-20-7-2-4-17(24)12-20)16-11-23(27)26(14-16)19-6-3-5-18(25)13-19/h2-10,12-13,16H,11,14,25H2,1H3
InChIKeyVCYTYZRRBZTPSN-UHFFFAOYSA-N
MW408.89 g/mol
LogP5.24
Rot. Bonds5

About 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one

1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one (PubChem CID 11742216) has the molecular formula C23H21ClN2O3 and a molecular weight of 408.89 g/mol. Its IUPAC name is 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
PubChem CID11742216
Molecular FormulaC23H21ClN2O3
Molecular Weight408.89 g/mol
Exact Mass408.12
IUPAC Name1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one
SMILESCOc1ccc(C2CC(=O)N(c3cccc(N)c3)C2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C23H21ClN2O3/c1-28-21-9-8-15(10-22(21)29-20-7-2-4-17(24)12-20)16-11-23(27)26(14-16)19-6-3-5-18(25)13-19/h2-10,12-13,16H,11,14,25H2,1H3
InChIKeyVCYTYZRRBZTPSN-UHFFFAOYSA-N
XLogP5.24
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.89
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(3-aminophenyl)-4-[3-(2-ethoxyethoxy)-4-methoxyphenyl]pyrrolidin-2-one
CID 10248588
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylphenyl)pyrrolidin-2-one
CID 10021760
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-[4-chloro-3-(2-chlorophenoxy)phenyl]pyrrolidin-2-one
CID 89146166
1-(3-methoxyphenyl)-4-methylpyrrolidin-2-one
CID 169218000
(4R)-1-[3-(1-aminoethenyl)phenyl]-4-(3-cyclopentyloxy-4-phenoxyphenyl)pyrrolidin-2-one
CID 89203877
(4S)-1-(3-chlorophenyl)-4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidin-2-one
CID 42586089
(4S)-1-(3-chlorophenyl)-4-[1-[2-(2-methoxyphenoxy)ethyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813551
(4R)-4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(3-methylsulfinylphenyl)pyrrolidin-2-one
CID 15958398
(4S)-1-(3-chlorophenyl)-4-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 40813586
3-[4-(3-cyclopentyloxy-4-methoxyphenyl)-2-oxopyrrolidin-1-yl]benzenecarboximidamide
CID 68831352
4-(3-cyclopentyloxy-4-methoxyphenyl)-1-(4-methoxyphenyl)pyrrolidin-2-one
CID 10619838
1-(3-chlorophenyl)-4-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]pyrrolidin-2-one
CID 17004120

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The IUPAC name of 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one (CID 11742216) is 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The canonical SMILES for 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one is COc1ccc(C2CC(=O)N(c3cccc(N)c3)C2)cc1Oc1cccc(Cl)c1.
What is the InChIKey of 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one?
The InChIKey is VCYTYZRRBZTPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O3/c1-28-21-9-8-15(10-22(21)29-20-7-2-4-17(24)12-20)16-11-23(27)26(14-16)19-6-3-5-18(25)13-19/h2-10,12-13,16H,11,14,25H2,1H3.
What are the key properties of 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one?
1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one has a molecular weight of 408.89 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminophenyl)-4-[3-(3-chlorophenoxy)-4-methoxyphenyl]pyrrolidin-2-one is sourced from PubChem (CID 11742216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).