7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one

C23H22FNO2S — CID 118426802

IUPAC7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one
SMILESC=C(/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)Sc1ccccc1F
InChIInChI=1S/C23H22FNO2S/c1-4-25(5-2)19-13-12-17-14-18(23(26)27-21(17)15-19)11-10-16(3)28-22-9-7-6-8-20(22)24/h6-15H,3-5H2,1-2H3/b11-10+
InChIKeyAMHDGIOZPPLSRP-ZHACJKMWSA-N
MW395.50 g/mol
LogP6.10
Rot. Bonds7

About 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one

7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one (PubChem CID 118426802) has the molecular formula C23H22FNO2S and a molecular weight of 395.50 g/mol. Its IUPAC name is 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one.

Molecular Properties

Compound Name7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one
PubChem CID118426802
Molecular FormulaC23H22FNO2S
Molecular Weight395.50 g/mol
Exact Mass395.14
IUPAC Name7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one
SMILESC=C(/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)Sc1ccccc1F
InChIInChI=1S/C23H22FNO2S/c1-4-25(5-2)19-13-12-17-14-18(23(26)27-21(17)15-19)11-10-16(3)28-22-9-7-6-8-20(22)24/h6-15H,3-5H2,1-2H3/b11-10+
InChIKeyAMHDGIOZPPLSRP-ZHACJKMWSA-N
XLogP6.10
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.50
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one?
The IUPAC name of 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one (CID 118426802) is 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one.
What is the SMILES notation for 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one?
The canonical SMILES for 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one is C=C(/C=C/c1cc2ccc(N(CC)CC)cc2oc1=O)Sc1ccccc1F.
What is the InChIKey of 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one?
The InChIKey is AMHDGIOZPPLSRP-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H22FNO2S/c1-4-25(5-2)19-13-12-17-14-18(23(26)27-21(17)15-19)11-10-16(3)28-22-9-7-6-8-20(22)24/h6-15H,3-5H2,1-2H3/b11-10+.
What are the key properties of 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one?
7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one has a molecular weight of 395.50 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(diethylamino)-3-[(1E)-3-(2-fluorophenyl)sulfanylbuta-1,3-dienyl]chromen-2-one is sourced from PubChem (CID 118426802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).