4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one

C17H20ClN3O2 — CID 97255879

IUPAC4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCC[C@@H]1c1ncc[nH]1
InChIInChI=1S/C17H20ClN3O2/c18-13-5-1-2-7-15(13)23-12-4-8-16(22)21-11-3-6-14(21)17-19-9-10-20-17/h1-2,5,7,9-10,14H,3-4,6,8,11-12H2,(H,19,20)/t14-/m1/s1
InChIKeyNFZPEGDNSXBCRQ-CQSZACIVSA-N
MW333.82 g/mol
LogP3.59
Rot. Bonds6

About 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one

4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one (PubChem CID 97255879) has the molecular formula C17H20ClN3O2 and a molecular weight of 333.82 g/mol. Its IUPAC name is 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
PubChem CID97255879
Molecular FormulaC17H20ClN3O2
Molecular Weight333.82 g/mol
Exact Mass333.12
IUPAC Name4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one
SMILESO=C(CCCOc1ccccc1Cl)N1CCC[C@@H]1c1ncc[nH]1
InChIInChI=1S/C17H20ClN3O2/c18-13-5-1-2-7-15(13)23-12-4-8-16(22)21-11-3-6-14(21)17-19-9-10-20-17/h1-2,5,7,9-10,14H,3-4,6,8,11-12H2,(H,19,20)/t14-/m1/s1
InChIKeyNFZPEGDNSXBCRQ-CQSZACIVSA-N
XLogP3.59
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The IUPAC name of 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one (CID 97255879) is 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one.
What is the SMILES notation for 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The canonical SMILES for 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one is O=C(CCCOc1ccccc1Cl)N1CCC[C@@H]1c1ncc[nH]1.
What is the InChIKey of 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
The InChIKey is NFZPEGDNSXBCRQ-CQSZACIVSA-N. The full InChI is InChI=1S/C17H20ClN3O2/c18-13-5-1-2-7-15(13)23-12-4-8-16(22)21-11-3-6-14(21)17-19-9-10-20-17/h1-2,5,7,9-10,14H,3-4,6,8,11-12H2,(H,19,20)/t14-/m1/s1.
What are the key properties of 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one?
4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one has a molecular weight of 333.82 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenoxy)-1-[(2R)-2-(1H-imidazol-2-yl)pyrrolidin-1-yl]butan-1-one is sourced from PubChem (CID 97255879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).