N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

C40H38F2N2O6 — CID 178039595

IUPACN-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCNC(=O)C1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(=O)N1CCCC1)CO2
InChIInChI=1S/C21H20FNO3.C19H18FNO3/c1-25-16-8-9-19-17(12-16)20(14-4-6-15(22)7-5-14)18(13-26-19)21(24)23-10-2-3-11-23;1-3-21-19(22)16-11-24-17-9-8-14(23-2)10-15(17)18(16)12-4-6-13(20)7-5-12/h4-9,12H,2-3,10-11,13H2,1H3;4-10H,3,11H2,1-2H3,(H,21,22)
InChIKeyWWBGZYUBJLUXEY-UHFFFAOYSA-N
MW680.75 g/mol
LogP6.82
Rot. Bonds7

About N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone

N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone (PubChem CID 178039595) has the molecular formula C40H38F2N2O6 and a molecular weight of 680.75 g/mol. Its IUPAC name is N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound NameN-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
PubChem CID178039595
Molecular FormulaC40H38F2N2O6
Molecular Weight680.75 g/mol
Exact Mass680.27
IUPAC NameN-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
SMILESCCNC(=O)C1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(=O)N1CCCC1)CO2
InChIInChI=1S/C21H20FNO3.C19H18FNO3/c1-25-16-8-9-19-17(12-16)20(14-4-6-15(22)7-5-14)18(13-26-19)21(24)23-10-2-3-11-23;1-3-21-19(22)16-11-24-17-9-8-14(23-2)10-15(17)18(16)12-4-6-13(20)7-5-12/h4-9,12H,2-3,10-11,13H2,1H3;4-10H,3,11H2,1-2H3,(H,21,22)
InChIKeyWWBGZYUBJLUXEY-UHFFFAOYSA-N
XLogP6.82
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.75
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 122470217
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone
CID 139445471
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
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
[4-(4-fluorophenyl)-6-(trifluoromethoxy)-2H-chromen-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 139445464
[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-methoxy-2H-chromen-3-yl]methanol
CID 122501736
N-[[6-(difluoromethoxy)-4-(4-fluorophenyl)-2H-chromen-3-yl]methyl]ethanamine
CID 139445481
[4-(4-fluorobenzoyl)-1,4-diazepan-1-yl]-(4-methoxyphenyl)methanone
CID 38472427
4-[3-(4-fluorophenyl)-7-methoxy-2H-chromen-4-yl]phenol
CID 86199579
azocan-1-yl-(2-fluoro-4-methoxyphenyl)methanone
CID 113218844
2-ethyl-2-[[4-(2-fluoro-8-methoxy-6H-benzo[c][1]benzoxepin-11-ylidene)piperidin-1-yl]methyl]-N-methylsulfonylbutanamide
CID 11497429

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of 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) is N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is CCNC(=O)C1=C(c2ccc(F)cc2)c2cc(OC)ccc2OC1.COc1ccc2c(c1)C(c1ccc(F)cc1)=C(C(=O)N1CCCC1)CO2.
What is the InChIKey of N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is WWBGZYUBJLUXEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FNO3.C19H18FNO3/c1-25-16-8-9-19-17(12-16)20(14-4-6-15(22)7-5-14)18(13-26-19)21(24)23-10-2-3-11-23;1-3-21-19(22)16-11-24-17-9-8-14(23-2)10-15(17)18(16)12-4-6-13(20)7-5-12/h4-9,12H,2-3,10-11,13H2,1H3;4-10H,3,11H2,1-2H3,(H,21,22).
What are the key properties of N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone?
N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 680.75 g/mol, XLogP of 6.82, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(4-fluorophenyl)-6-methoxy-2H-chromene-3-carboxamide;[4-(4-fluorophenyl)-6-methoxy-2H-chromen-3-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 178039595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).