ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

C41H38F4N2O5 — CID 155743208

IUPACethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC.CCC1=C(Cc2cc(C(F)(F)F)c(OC)cn2)C(=O)c2ccccc2C1=O.CCC1=C(Cc2cc(C)c(F)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16F3NO3.C19H16FNO2.C2H6/c1-3-12-15(19(26)14-7-5-4-6-13(14)18(12)25)8-11-9-16(20(21,22)23)17(27-2)10-24-11;1-3-13-16(9-12-8-11(2)17(20)10-21-12)19(23)15-7-5-4-6-14(15)18(13)22;1-2/h4-7,9-10H,3,8H2,1-2H3;4-8,10H,3,9H2,1-2H3;1-2H3
InChIKeyYBHGSQGWSYWMQF-UHFFFAOYSA-N
MW714.76 g/mol
LogP9.32
Rot. Bonds7

About ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione

ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (PubChem CID 155743208) has the molecular formula C41H38F4N2O5 and a molecular weight of 714.76 g/mol. Its IUPAC name is ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.

Molecular Properties

Compound Nameethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
PubChem CID155743208
Molecular FormulaC41H38F4N2O5
Molecular Weight714.76 g/mol
Exact Mass714.27
IUPAC Nameethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione
SMILESCC.CCC1=C(Cc2cc(C(F)(F)F)c(OC)cn2)C(=O)c2ccccc2C1=O.CCC1=C(Cc2cc(C)c(F)cn2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H16F3NO3.C19H16FNO2.C2H6/c1-3-12-15(19(26)14-7-5-4-6-13(14)18(12)25)8-11-9-16(20(21,22)23)17(27-2)10-24-11;1-3-13-16(9-12-8-11(2)17(20)10-21-12)19(23)15-7-5-4-6-14(15)18(13)22;1-2/h4-7,9-10H,3,8H2,1-2H3;4-8,10H,3,9H2,1-2H3;1-2H3
InChIKeyYBHGSQGWSYWMQF-UHFFFAOYSA-N
XLogP9.32
TPSA103.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500714.76
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Analyze ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione with MolForge

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Related Compounds

2-(Dimethylamino)-8-(2-fluorophenyl)pyrano[2,3-c]pyridin-4-one
CID 134805452
8-(4-Fluoro-2-methoxyphenyl)-2-[methyl(oxan-4-yl)amino]pyrano[2,3-c]pyridin-4-one
CID 134810543
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-2-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137651969
3-[3-(difluoromethoxy)-2-pyridinyl]-N-[2-pyridin-3-yl-3-(trifluoromethyl)phenyl]benzamide
CID 137658615
8-(2-Phenoxyphenyl)-2-pyridin-3-ylpyrano[2,3-c]pyridin-4-one
CID 134805812
8-(2-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134805468
8-(2-Fluorophenyl)-2-pyridin-2-ylpyrano[2,3-c]pyridin-4-one
CID 134807375
8-(4-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134807655
8-(2-Fluorophenyl)-2-pyridin-3-ylpyrano[2,3-c]pyridin-4-one
CID 134808899
8-(3-Fluorophenyl)-2-morpholin-4-ylpyrano[2,3-c]pyridin-4-one
CID 134809476
2-(Dimethylamino)-8-[3-(trifluoromethyl)phenyl]pyrano[2,3-c]pyridin-4-one
CID 134809491
8-(2-Fluorophenyl)-2-(4-methylpiperazin-1-yl)pyrano[2,3-c]pyridin-4-one
CID 134809913

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The IUPAC name of ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione (CID 155743208) is ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione.
What is the SMILES notation for ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The canonical SMILES for ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is CC.CCC1=C(Cc2cc(C(F)(F)F)c(OC)cn2)C(=O)c2ccccc2C1=O.CCC1=C(Cc2cc(C)c(F)cn2)C(=O)c2ccccc2C1=O.
What is the InChIKey of ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
The InChIKey is YBHGSQGWSYWMQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3NO3.C19H16FNO2.C2H6/c1-3-12-15(19(26)14-7-5-4-6-13(14)18(12)25)8-11-9-16(20(21,22)23)17(27-2)10-24-11;1-3-13-16(9-12-8-11(2)17(20)10-21-12)19(23)15-7-5-4-6-14(15)18(13)22;1-2/h4-7,9-10H,3,8H2,1-2H3;4-8,10H,3,9H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione?
ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione has a molecular weight of 714.76 g/mol, XLogP of 9.32, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-3-[(5-fluoro-4-methyl-2-pyridinyl)methyl]naphthalene-1,4-dione;2-ethyl-3-[[5-methoxy-4-(trifluoromethyl)-2-pyridinyl]methyl]naphthalene-1,4-dione is sourced from PubChem (CID 155743208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).