6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one

C22H22ClNO3 — CID 178137220

IUPAC6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc2c(cc1Cl)C(=O)CCO2
InChIInChI=1S/C22H22ClNO3/c23-19-12-18-21(26)8-11-27-22(18)13-17(19)20(25)7-10-24-9-6-16(14-24)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyALXFIAJJCWBROV-UHFFFAOYSA-N
MW383.88 g/mol
LogP4.37
Rot. Bonds5

About 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one

6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one (PubChem CID 178137220) has the molecular formula C22H22ClNO3 and a molecular weight of 383.88 g/mol. Its IUPAC name is 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
PubChem CID178137220
Molecular FormulaC22H22ClNO3
Molecular Weight383.88 g/mol
Exact Mass383.13
IUPAC Name6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one
SMILESO=C(CCN1CCC(c2ccccc2)C1)c1cc2c(cc1Cl)C(=O)CCO2
InChIInChI=1S/C22H22ClNO3/c23-19-12-18-21(26)8-11-27-22(18)13-17(19)20(25)7-10-24-9-6-16(14-24)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2
InChIKeyALXFIAJJCWBROV-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

7-[3-[3-(4-fluorophenyl)pyrrolidin-1-yl]propanoyl]-2,3-dihydrochromen-4-one
CID 178137479
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[(3R)-3-phenylpyrrolidin-1-yl]propan-1-one
CID 667446
1-(8-chloro-2,3-dihydro-1,4-benzoxathiin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137332
3-[(3S)-3-phenylpyrrolidin-1-yl]propanoic acid
CID 94362410
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3-(4-methylpiperidin-1-yl)propan-1-one
CID 82050847
1-(5-fluoro-2,3-dihydro-1,4-benzoxathiin-7-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 178137195
3-[3-(4-chlorophenyl)pyrrolidin-1-yl]-1-(2,3-dihydrobenzo[g][1,4]benzodioxin-7-yl)propan-1-one
CID 178137482
7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
CID 178137048
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-phenylpyrrolidine
CID 173048470
7-[3-(3-ethynylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
CID 178137503
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[2-[(3S)-3-phenylpyrrolidin-1-yl]ethyl]urea
CID 125155199
3-[(3S)-3-phenylpyrrolidin-1-yl]-1-(3,4,5-trimethoxyphenyl)propan-1-one
CID 1145568

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one?
The IUPAC name of 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one (CID 178137220) is 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one.
What is the SMILES notation for 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one?
The canonical SMILES for 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one is O=C(CCN1CCC(c2ccccc2)C1)c1cc2c(cc1Cl)C(=O)CCO2.
What is the InChIKey of 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one?
The InChIKey is ALXFIAJJCWBROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClNO3/c23-19-12-18-21(26)8-11-27-22(18)13-17(19)20(25)7-10-24-9-6-16(14-24)15-4-2-1-3-5-15/h1-5,12-13,16H,6-11,14H2.
What are the key properties of 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one?
6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one has a molecular weight of 383.88 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[3-(3-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrochromen-4-one is sourced from PubChem (CID 178137220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).