8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one

C26H22ClNO3 — CID 178137051

IUPAC8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
SMILESO=C(CCN1CCC(c2cccc(Cl)c2)C1)c1ccc2cc3c(=O)ccoc3cc2c1
InChIInChI=1S/C26H22ClNO3/c27-22-3-1-2-17(13-22)20-6-9-28(16-20)10-7-24(29)19-5-4-18-14-23-25(30)8-11-31-26(23)15-21(18)12-19/h1-5,8,11-15,20H,6-7,9-10,16H2
InChIKeyACIMLCPQRPYYGJ-UHFFFAOYSA-N
MW431.92 g/mol
LogP5.66
Rot. Bonds5

About 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one

8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one (PubChem CID 178137051) has the molecular formula C26H22ClNO3 and a molecular weight of 431.92 g/mol. Its IUPAC name is 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one.

Molecular Properties

Compound Name8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
PubChem CID178137051
Molecular FormulaC26H22ClNO3
Molecular Weight431.92 g/mol
Exact Mass431.13
IUPAC Name8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
SMILESO=C(CCN1CCC(c2cccc(Cl)c2)C1)c1ccc2cc3c(=O)ccoc3cc2c1
InChIInChI=1S/C26H22ClNO3/c27-22-3-1-2-17(13-22)20-6-9-28(16-20)10-7-24(29)19-5-4-18-14-23-25(30)8-11-31-26(23)15-21(18)12-19/h1-5,8,11-15,20H,6-7,9-10,16H2
InChIKeyACIMLCPQRPYYGJ-UHFFFAOYSA-N
XLogP5.66
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.92
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137201
6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one
CID 178137357
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
3-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-1-(3-chlorophenyl)propan-1-one
CID 63482998
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
4-[[4-(3-chlorophenyl)piperidin-1-yl]methyl]benzoic acid
CID 122033759
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(3-chlorophenyl)-3-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 113418799
1-[5-[[(3S)-3-(3-chlorophenyl)pyrrolidin-1-yl]methyl]-1-methylpyrrol-3-yl]ethanone
CID 99942167
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
1-(3-chlorophenyl)-3-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 62630181

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The IUPAC name of 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one (CID 178137051) is 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one.
What is the SMILES notation for 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The canonical SMILES for 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one is O=C(CCN1CCC(c2cccc(Cl)c2)C1)c1ccc2cc3c(=O)ccoc3cc2c1.
What is the InChIKey of 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The InChIKey is ACIMLCPQRPYYGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClNO3/c27-22-3-1-2-17(13-22)20-6-9-28(16-20)10-7-24(29)19-5-4-18-14-23-25(30)8-11-31-26(23)15-21(18)12-19/h1-5,8,11-15,20H,6-7,9-10,16H2.
What are the key properties of 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one has a molecular weight of 431.92 g/mol, XLogP of 5.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one is sourced from PubChem (CID 178137051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).