1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine

C39H37F2NO5 — CID 157179580

IUPAC1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine
SMILESCOc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(C)=O)CO2.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2
InChIInChI=1S/C21H22FNO2.C18H15FO3/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23;1-11(20)16-10-22-17-8-7-14(21-2)9-15(17)18(16)12-3-5-13(19)6-4-12/h4-9,12H,2-3,10-11,13-14H2,1H3;3-9H,10H2,1-2H3
InChIKeyAOKKCXZFNMOVJI-UHFFFAOYSA-N
MW637.72 g/mol
LogP7.74
Rot. Bonds7

About 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine

1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine (PubChem CID 157179580) has the molecular formula C39H37F2NO5 and a molecular weight of 637.72 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine
PubChem CID157179580
Molecular FormulaC39H37F2NO5
Molecular Weight637.72 g/mol
Exact Mass637.26
IUPAC Name1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine
SMILESCOc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(C)=O)CO2.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2
InChIInChI=1S/C21H22FNO2.C18H15FO3/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23;1-11(20)16-10-22-17-8-7-14(21-2)9-15(17)18(16)12-3-5-13(19)6-4-12/h4-9,12H,2-3,10-11,13-14H2,1H3;3-9H,10H2,1-2H3
InChIKeyAOKKCXZFNMOVJI-UHFFFAOYSA-N
XLogP7.74
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.72
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methanol
CID 122501736
[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
1-[[6-(cyclopropylmethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]pyrrolidine
CID 122470261
N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 178039595
N-[2-(dimethylamino)ethyl]-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine;N-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]ethanamine;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]-4-methylpiperazine;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]piperidine
CID 162243913
4-[6-[[1-[[4-(3-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidin-3-yl]methoxy]-3-(pyrrolidin-1-ylmethyl)-2H-chromen-4-yl]benzonitrile
CID 153338733
[4-(4-fluorophenyl)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone;[4-(4-fluorophenyl)-6-[2-(4-methylpiperazin-1-yl)ethoxy]-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 178039044
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445464
N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]ethanamine
CID 139445481
3-[[3-(morpholin-4-ylmethyl)-4-[4-(trifluoromethyl)phenyl]-2H-chromen-6-yl]oxy]propanoic acid
CID 139445445
N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]-N',N'-dimethylethane-1,2-diamine
CID 122501739
1-[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]ethanone
CID 58236539

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine?
The IUPAC name of 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine (CID 157179580) is 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine.
What is the SMILES notation for 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine?
The canonical SMILES for 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine is COc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(C)=O)CO2.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(CN1CCCC1)CO2.
What is the InChIKey of 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine?
The InChIKey is AOKKCXZFNMOVJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2.C18H15FO3/c1-24-18-8-9-20-19(12-18)21(15-4-6-17(22)7-5-15)16(14-25-20)13-23-10-2-3-11-23;1-11(20)16-10-22-17-8-7-14(21-2)9-15(17)18(16)12-3-5-13(19)6-4-12/h4-9,12H,2-3,10-11,13-14H2,1H3;3-9H,10H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine?
1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine has a molecular weight of 637.72 g/mol, XLogP of 7.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]ethanone;1-[[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]methyl]pyrrolidine is sourced from PubChem (CID 157179580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).