2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione

C22H10F4O2 — CID 154722109

IUPAC2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
SMILESO=C1C(c2ccc(F)c(F)c2)=C(c2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H10F4O2/c23-15-7-5-11(9-17(15)25)19-20(12-6-8-16(24)18(26)10-12)22(28)14-4-2-1-3-13(14)21(19)27/h1-10H
InChIKeyMIXUJTKGMOHGHO-UHFFFAOYSA-N
MW382.31 g/mol
LogP5.23
Rot. Bonds2

About 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione

2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione (PubChem CID 154722109) has the molecular formula C22H10F4O2 and a molecular weight of 382.31 g/mol. Its IUPAC name is 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
PubChem CID154722109
Molecular FormulaC22H10F4O2
Molecular Weight382.31 g/mol
Exact Mass382.06
IUPAC Name2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione
SMILESO=C1C(c2ccc(F)c(F)c2)=C(c2ccc(F)c(F)c2)C(=O)c2ccccc21
InChIInChI=1S/C22H10F4O2/c23-15-7-5-11(9-17(15)25)19-20(12-6-8-16(24)18(26)10-12)22(28)14-4-2-1-3-13(14)21(19)27/h1-10H
InChIKeyMIXUJTKGMOHGHO-UHFFFAOYSA-N
XLogP5.23
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.31
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(1-oxo-3-phenylinden-2-yl)phenyl]-3-phenylinden-1-one
CID 56589911
2-(4-methylphenyl)-3-[3-(4-methylphenyl)-1,4-dioxonaphthalen-2-yl]naphthalene-1,4-dione
CID 141466102
1,2-difluoro-4-[2-(trifluoromethyl)phenyl]benzene
CID 91807915
1,2-difluoro-4-(2-isocyanophenyl)benzene
CID 176914767
3-(3,4-difluorophenyl)acenaphthylene-1,2-dione
CID 175200912
2-[5-(3,4-difluorophenyl)-2-methylphenyl]isoindole-1,3-dione
CID 167346877
2-amino-3-(4-fluorophenyl)naphthalene-1,4-dione
CID 950095
6-chloro-3-(7-chloro-1,4-dioxo-3-phenylnaphthalen-2-yl)-2-phenylnaphthalene-1,4-dione
CID 141466090
2-chloro-3-(3,4-difluoroanilino)naphthalene-1,4-dione
CID 883791
2-(3,4-difluorophenyl)-6-fluorobenzoic acid
CID 53225881
3-(3,4-difluorophenyl)-1H-indene
CID 90234204
2-[2-(3,4-difluorophenyl)phenyl]ethanol
CID 71742773

Frequently Asked Questions

What is the IUPAC name of 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione?
The IUPAC name of 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione (CID 154722109) is 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione?
The canonical SMILES for 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione is O=C1C(c2ccc(F)c(F)c2)=C(c2ccc(F)c(F)c2)C(=O)c2ccccc21.
What is the InChIKey of 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione?
The InChIKey is MIXUJTKGMOHGHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H10F4O2/c23-15-7-5-11(9-17(15)25)19-20(12-6-8-16(24)18(26)10-12)22(28)14-4-2-1-3-13(14)21(19)27/h1-10H.
What are the key properties of 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione?
2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione has a molecular weight of 382.31 g/mol, XLogP of 5.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-bis(3,4-difluorophenyl)naphthalene-1,4-dione is sourced from PubChem (CID 154722109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).