2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide

C22H22ClIN2O4 — CID 141136379

IUPAC2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide
SMILESCC(C)Oc1ccc(C(=O)N2CCC(c3ccc(I)cc3)C2C(=O)C(N)=O)cc1Cl
InChIInChI=1S/C22H22ClIN2O4/c1-12(2)30-18-8-5-14(11-17(18)23)22(29)26-10-9-16(19(26)20(27)21(25)28)13-3-6-15(24)7-4-13/h3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,28)
InChIKeyFJYJPPMAAFMPGC-UHFFFAOYSA-N
MW540.79 g/mol
LogP3.78
Rot. Bonds6

About 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide

2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide (PubChem CID 141136379) has the molecular formula C22H22ClIN2O4 and a molecular weight of 540.79 g/mol. Its IUPAC name is 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide
PubChem CID141136379
Molecular FormulaC22H22ClIN2O4
Molecular Weight540.79 g/mol
Exact Mass540.03
IUPAC Name2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide
SMILESCC(C)Oc1ccc(C(=O)N2CCC(c3ccc(I)cc3)C2C(=O)C(N)=O)cc1Cl
InChIInChI=1S/C22H22ClIN2O4/c1-12(2)30-18-8-5-14(11-17(18)23)22(29)26-10-9-16(19(26)20(27)21(25)28)13-3-6-15(24)7-4-13/h3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,28)
InChIKeyFJYJPPMAAFMPGC-UHFFFAOYSA-N
XLogP3.78
TPSA89.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.79
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

carbamoyl 1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-phenylphenyl)pyrrolidine-2-carboxylate
CID 91455080
1-(3-chloro-4-propan-2-yloxybenzoyl)-4-phenylpiperazine-2-carboxylic acid
CID 69041209
3-chloro-4-propan-2-yloxybenzoic acid
CID 22597728
(3-chloro-4-propan-2-yloxyphenyl)-cyclopropylmethanone
CID 82292335
(3-chloro-4-propan-2-yloxyphenyl)-(4-ethylsulfonylpiperazin-1-yl)methanone
CID 110804683
N-[(2S)-1-amino-1-oxo-3-piperidin-4-ylpropan-2-yl]-3-chloro-4-propan-2-yloxybenzamide
CID 59823421
3-chloro-N'-hydroxy-4-propan-2-yloxybenzenecarboximidamide
CID 59556565
3-(azepan-1-yl)-1-(3-chloro-4-propan-2-yloxyphenyl)propan-1-one
CID 82052934
1-(3-chloro-4-iodobenzoyl)piperidine-2-carbothioamide
CID 103220798
(3-chloro-4-hydroxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 42938983
1-(3-chloro-4-propan-2-yloxyphenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 82052943
3-hydroxypropyl 3-chloro-4-propan-2-yloxybenzoate
CID 71193897

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide?
The IUPAC name of 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide (CID 141136379) is 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide.
What is the SMILES notation for 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide?
The canonical SMILES for 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide is CC(C)Oc1ccc(C(=O)N2CCC(c3ccc(I)cc3)C2C(=O)C(N)=O)cc1Cl.
What is the InChIKey of 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide?
The InChIKey is FJYJPPMAAFMPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClIN2O4/c1-12(2)30-18-8-5-14(11-17(18)23)22(29)26-10-9-16(19(26)20(27)21(25)28)13-3-6-15(24)7-4-13/h3-8,11-12,16,19H,9-10H2,1-2H3,(H2,25,28).
What are the key properties of 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide?
2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide has a molecular weight of 540.79 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-4-propan-2-yloxybenzoyl)-3-(4-iodophenyl)pyrrolidin-2-yl]-2-oxoacetamide is sourced from PubChem (CID 141136379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).