6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one

C23H23NO3 — CID 178137357

IUPAC6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one
SMILESCc1cccc(C2CCN(CCC(=O)c3ccc4occc(=O)c4c3)C2)c1
InChIInChI=1S/C23H23NO3/c1-16-3-2-4-17(13-16)19-7-10-24(15-19)11-8-21(25)18-5-6-23-20(14-18)22(26)9-12-27-23/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3
InChIKeyNLBIJTUIUQEMFH-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.16
Rot. Bonds5

About 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one

6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one (PubChem CID 178137357) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one.

Molecular Properties

Compound Name6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one
PubChem CID178137357
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one
SMILESCc1cccc(C2CCN(CCC(=O)c3ccc4occc(=O)c4c3)C2)c1
InChIInChI=1S/C23H23NO3/c1-16-3-2-4-17(13-16)19-7-10-24(15-19)11-8-21(25)18-5-6-23-20(14-18)22(26)9-12-27-23/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3
InChIKeyNLBIJTUIUQEMFH-UHFFFAOYSA-N
XLogP4.16
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

8-[3-[3-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137051
8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137201
1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)-3-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137455
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(3,4-dimethoxyphenyl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 745591
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568
1-(2,3-dihydro-1,4-benzoxathiin-7-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137267
3-[4-(1-hydroxyethyl)piperidin-1-yl]-1-(3-methylphenyl)propan-1-one
CID 106837729
3-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-(3-methylphenyl)propan-1-one
CID 63151310
1-(3-methylphenyl)-3-morpholin-4-ylpropan-1-one
CID 10198554
4-(3-methylphenyl)-1-[(4-methylphenyl)methyl]piperidine
CID 143844353
2-methyl-1-[3-(3-methylphenyl)pyrrolidin-1-yl]propan-2-amine;hydrochloride
CID 120851281

Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one?
The IUPAC name of 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one (CID 178137357) is 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one.
What is the SMILES notation for 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one?
The canonical SMILES for 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one is Cc1cccc(C2CCN(CCC(=O)c3ccc4occc(=O)c4c3)C2)c1.
What is the InChIKey of 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one?
The InChIKey is NLBIJTUIUQEMFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-3-2-4-17(13-16)19-7-10-24(15-19)11-8-21(25)18-5-6-23-20(14-18)22(26)9-12-27-23/h2-6,9,12-14,19H,7-8,10-11,15H2,1H3.
What are the key properties of 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one?
6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one has a molecular weight of 361.44 g/mol, XLogP of 4.16, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one is sourced from PubChem (CID 178137357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).