7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one

C22H21NO3 — CID 178137503

IUPAC7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
SMILESC#CC1CCN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)C1
InChIInChI=1S/C22H21NO3/c1-2-15-5-8-23(14-15)9-6-20(24)17-4-3-16-13-22-19(12-18(16)11-17)21(25)7-10-26-22/h1,3-4,11-13,15H,5-10,14H2
InChIKeyOBOPDIIAKVWJLE-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.33
Rot. Bonds4

About 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one

7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one (PubChem CID 178137503) has the molecular formula C22H21NO3 and a molecular weight of 347.41 g/mol. Its IUPAC name is 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one.

Molecular Properties

Compound Name7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
PubChem CID178137503
Molecular FormulaC22H21NO3
Molecular Weight347.41 g/mol
Exact Mass347.15
IUPAC Name7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
SMILESC#CC1CCN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)C1
InChIInChI=1S/C22H21NO3/c1-2-15-5-8-23(14-15)9-6-20(24)17-4-3-16-13-22-19(12-18(16)11-17)21(25)7-10-26-22/h1,3-4,11-13,15H,5-10,14H2
InChIKeyOBOPDIIAKVWJLE-UHFFFAOYSA-N
XLogP3.33
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
CID 178137048
7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
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
6-(3-isoindol-2-ylpropanoyl)-2,3-dihydrochromen-4-one
CID 155273056
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
CID 178137220
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-dihydro-1,4-benzodioxin-6-yl)-3-(3-pyrimidin-5-ylpyrrolidin-1-yl)propan-1-one
CID 178137392
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(1H-indol-5-yl)pyrrolidin-1-yl]propan-1-one
CID 178137070
1-(2,3-dihydrobenzo[g][1,4]benzoxathiin-8-yl)-3-[3-(3-fluorophenyl)pyrrolidin-1-yl]propan-1-one
CID 178137534
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
3-morpholin-4-yl-1-naphthalen-2-ylpropan-1-one
CID 2807050

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The IUPAC name of 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one (CID 178137503) is 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one.
What is the SMILES notation for 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The canonical SMILES for 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one is C#CC1CCN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)C1.
What is the InChIKey of 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The InChIKey is OBOPDIIAKVWJLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO3/c1-2-15-5-8-23(14-15)9-6-20(24)17-4-3-16-13-22-19(12-18(16)11-17)21(25)7-10-26-22/h1,3-4,11-13,15H,5-10,14H2.
What are the key properties of 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one has a molecular weight of 347.41 g/mol, XLogP of 3.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one is sourced from PubChem (CID 178137503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).