7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one

C26H30FNO3 — CID 165031308

IUPAC7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(CCC(=O)CCCc3ccccc3F)c(=O)oc2c1
InChIInChI=1S/C26H30FNO3/c1-4-28(5-2)20-13-15-22-18(3)23(26(30)31-25(22)17-20)16-14-21(29)11-8-10-19-9-6-7-12-24(19)27/h6-7,9,12-13,15,17H,4-5,8,10-11,14,16H2,1-3H3
InChIKeyMRSZAJWCQZNRHG-UHFFFAOYSA-N
MW423.53 g/mol
LogP5.61
Rot. Bonds10

About 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one

7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one (PubChem CID 165031308) has the molecular formula C26H30FNO3 and a molecular weight of 423.53 g/mol. Its IUPAC name is 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
PubChem CID165031308
Molecular FormulaC26H30FNO3
Molecular Weight423.53 g/mol
Exact Mass423.22
IUPAC Name7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one
SMILESCCN(CC)c1ccc2c(C)c(CCC(=O)CCCc3ccccc3F)c(=O)oc2c1
InChIInChI=1S/C26H30FNO3/c1-4-28(5-2)20-13-15-22-18(3)23(26(30)31-25(22)17-20)16-14-21(29)11-8-10-19-9-6-7-12-24(19)27/h6-7,9,12-13,15,17H,4-5,8,10-11,14,16H2,1-3H3
InChIKeyMRSZAJWCQZNRHG-UHFFFAOYSA-N
XLogP5.61
TPSA50.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.53
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]-N-[3-[hydroxy(methyl)amino]propyl]propanamide
CID 167146206
1-[2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl]-3-methylurea
CID 155169454
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-(2-phenylethyl)carbamate
CID 164804564
N-[2-(2-fluorophenyl)ethyl]-2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6229285
4-butyl-7-(diethylamino)-3-[(E)-hydroxyiminomethyl]chromen-2-one
CID 139179786
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[[3-(dimethylcarbamoyl)phenyl]methyl]carbamate
CID 164804539
3-(diethylamino)benzo[c][1]benzoxepine-6,11-dione
CID 10085865
N-[2-[7-[ethyl(methyl)amino]-4-methyl-2-oxochromen-3-yl]ethyl]acetamide
CID 167146208
2-[7-(diethylamino)-4-methyl-2-oxochromen-3-yl]ethyl N-[(1-methylpiperidin-4-yl)methyl]carbamate
CID 155705107
7-(diethylamino)-4-methyl-3-pyrimidin-2-ylchromen-2-one
CID 89333106
6,16-bis(diethylamino)-9,19-dioxapentacyclo[10.8.0.02,11.03,8.013,18]icosa-1(12),2(11),3(8),4,6,13(18),14,16-octaene-10,20-dione
CID 142217669
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-(4,7-dimethyl-2-oxochromen-3-yl)propanamide
CID 24550294

Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one (CID 165031308) is 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one is CCN(CC)c1ccc2c(C)c(CCC(=O)CCCc3ccccc3F)c(=O)oc2c1.
What is the InChIKey of 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one?
The InChIKey is MRSZAJWCQZNRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO3/c1-4-28(5-2)20-13-15-22-18(3)23(26(30)31-25(22)17-20)16-14-21(29)11-8-10-19-9-6-7-12-24(19)27/h6-7,9,12-13,15,17H,4-5,8,10-11,14,16H2,1-3H3.
What are the key properties of 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one?
7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one has a molecular weight of 423.53 g/mol, XLogP of 5.61, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[6-(2-fluorophenyl)-3-oxohexyl]-4-methylchromen-2-one is sourced from PubChem (CID 165031308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).