8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

C24H26FNO4 — CID 151415944

IUPAC8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCCC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C24H26FNO4/c1-2-14-4-3-5-17-18(14)10-15-11-19(22(28)23(29)20(15)21(17)27)24(30)26-12-13-6-8-16(25)9-7-13/h6-9,11,14,17-18,23,29H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyOZNICPSVTNGTGJ-UHFFFAOYSA-N
MW411.47 g/mol
LogP3.02
Rot. Bonds4

About 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide

8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (PubChem CID 151415944) has the molecular formula C24H26FNO4 and a molecular weight of 411.47 g/mol. Its IUPAC name is 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.

Molecular Properties

Compound Name8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
PubChem CID151415944
Molecular FormulaC24H26FNO4
Molecular Weight411.47 g/mol
Exact Mass411.18
IUPAC Name8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide
SMILESCCC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12
InChIInChI=1S/C24H26FNO4/c1-2-14-4-3-5-17-18(14)10-15-11-19(22(28)23(29)20(15)21(17)27)24(30)26-12-13-6-8-16(25)9-7-13/h6-9,11,14,17-18,23,29H,2-5,10,12H2,1H3,(H,26,30)
InChIKeyOZNICPSVTNGTGJ-UHFFFAOYSA-N
XLogP3.02
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.47
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The IUPAC name of 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide (CID 151415944) is 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide.
What is the SMILES notation for 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The canonical SMILES for 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is CCC1CCCC2C(=O)C3=C(C=C(C(=O)NCc4ccc(F)cc4)C(=O)C3O)CC12.
What is the InChIKey of 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
The InChIKey is OZNICPSVTNGTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FNO4/c1-2-14-4-3-5-17-18(14)10-15-11-19(22(28)23(29)20(15)21(17)27)24(30)26-12-13-6-8-16(25)9-7-13/h6-9,11,14,17-18,23,29H,2-5,10,12H2,1H3,(H,26,30).
What are the key properties of 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide?
8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide has a molecular weight of 411.47 g/mol, XLogP of 3.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-N-[(4-fluorophenyl)methyl]-4-hydroxy-3,10-dioxo-4,5,6,7,8,8a,9,10a-octahydroanthracene-2-carboxamide is sourced from PubChem (CID 151415944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).