8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one

C27H25NO3 — CID 178137201

IUPAC8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
SMILESCc1ccccc1C1CCN(CCC(=O)c2ccc3cc4c(=O)ccoc4cc3c2)C1
InChIInChI=1S/C27H25NO3/c1-18-4-2-3-5-23(18)21-8-11-28(17-21)12-9-25(29)20-7-6-19-15-24-26(30)10-13-31-27(24)16-22(19)14-20/h2-7,10,13-16,21H,8-9,11-12,17H2,1H3
InChIKeyJVJWSFPMQDNPSR-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.32
Rot. Bonds5

About 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one

8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one (PubChem CID 178137201) has the molecular formula C27H25NO3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one.

Molecular Properties

Compound Name8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
PubChem CID178137201
Molecular FormulaC27H25NO3
Molecular Weight411.50 g/mol
Exact Mass411.18
IUPAC Name8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
SMILESCc1ccccc1C1CCN(CCC(=O)c2ccc3cc4c(=O)ccoc4cc3c2)C1
InChIInChI=1S/C27H25NO3/c1-18-4-2-3-5-23(18)21-8-11-28(17-21)12-9-25(29)20-7-6-19-15-24-26(30)10-13-31-27(24)16-22(19)14-20/h2-7,10,13-16,21H,8-9,11-12,17H2,1H3
InChIKeyJVJWSFPMQDNPSR-UHFFFAOYSA-N
XLogP5.32
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.32
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-(3-chlorophenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one
CID 178137051
6-[3-[3-(3-methylphenyl)pyrrolidin-1-yl]propanoyl]chromen-4-one
CID 178137357
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-7-yl)-3-[3-(2-methylphenyl)pyrrolidin-1-yl]propan-1-one
CID 178137249
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-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
1-(4-acetylpiperazin-1-yl)-2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethanone
CID 95303265
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
5-acetyl-N-[2-[3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]thiophene-3-carboxamide
CID 72907620
3-methoxy-N-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]benzamide
CID 124730324
3-morpholin-4-yl-1-naphthalen-2-ylpropan-1-one
CID 2807050
3-(2-methyl-6-oxo-1-pyridinyl)-N-[2-[(3R)-3-(2-methylphenyl)pyrrolidin-1-yl]ethyl]propanamide
CID 126441730

Frequently Asked Questions

What is the IUPAC name of 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The IUPAC name of 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one (CID 178137201) is 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one.
What is the SMILES notation for 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The canonical SMILES for 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one is Cc1ccccc1C1CCN(CCC(=O)c2ccc3cc4c(=O)ccoc4cc3c2)C1.
What is the InChIKey of 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
The InChIKey is JVJWSFPMQDNPSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25NO3/c1-18-4-2-3-5-23(18)21-8-11-28(17-21)12-9-25(29)20-7-6-19-15-24-26(30)10-13-31-27(24)16-22(19)14-20/h2-7,10,13-16,21H,8-9,11-12,17H2,1H3.
What are the key properties of 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one?
8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one has a molecular weight of 411.50 g/mol, XLogP of 5.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-[3-(2-methylphenyl)pyrrolidin-1-yl]propanoyl]benzo[g]chromen-4-one is sourced from PubChem (CID 178137201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).