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

C27H27NO3 — CID 178137048

IUPAC7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
SMILESCC1CN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)CC1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-18-16-28(17-24(18)19-5-3-2-4-6-19)11-9-25(29)21-8-7-20-15-27-23(14-22(20)13-21)26(30)10-12-31-27/h2-8,13-15,18,24H,9-12,16-17H2,1H3
InChIKeyOKKACWYMBFDYCD-UHFFFAOYSA-N
MW413.52 g/mol
LogP5.11
Rot. Bonds5

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

7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one (PubChem CID 178137048) has the molecular formula C27H27NO3 and a molecular weight of 413.52 g/mol. Its IUPAC name is 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one.

Molecular Properties

Compound Name7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
PubChem CID178137048
Molecular FormulaC27H27NO3
Molecular Weight413.52 g/mol
Exact Mass413.20
IUPAC Name7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one
SMILESCC1CN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)CC1c1ccccc1
InChIInChI=1S/C27H27NO3/c1-18-16-28(17-24(18)19-5-3-2-4-6-19)11-9-25(29)21-8-7-20-15-27-23(14-22(20)13-21)26(30)10-12-31-27/h2-8,13-15,18,24H,9-12,16-17H2,1H3
InChIKeyOKKACWYMBFDYCD-UHFFFAOYSA-N
XLogP5.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.52
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The IUPAC name of 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one (CID 178137048) is 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one.
What is the SMILES notation for 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The canonical SMILES for 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one is CC1CN(CCC(=O)c2ccc3cc4c(cc3c2)C(=O)CCO4)CC1c1ccccc1.
What is the InChIKey of 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
The InChIKey is OKKACWYMBFDYCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO3/c1-18-16-28(17-24(18)19-5-3-2-4-6-19)11-9-25(29)21-8-7-20-15-27-23(14-22(20)13-21)26(30)10-12-31-27/h2-8,13-15,18,24H,9-12,16-17H2,1H3.
What are the key properties of 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one?
7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one has a molecular weight of 413.52 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3-methyl-4-phenylpyrrolidin-1-yl)propanoyl]-2,3-dihydrobenzo[g]chromen-4-one is sourced from PubChem (CID 178137048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).