2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane

C38H30F2O8 — CID 158530217

IUPAC2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane
SMILESC.O=C(O)Cc1ccccc1Cc1ccc(F)cc1.O=C(O)c1ccccc1C(=O)c1ccc(F)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H13FO2.C14H9FO3.C8H4O3.CH4/c16-14-7-5-11(6-8-14)9-12-3-1-2-4-13(12)10-15(17)18;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;/h1-8H,9-10H2,(H,17,18);1-8H,(H,17,18);1-4H;1H4
InChIKeyHNGUKMVNMIUNTK-UHFFFAOYSA-N
MW652.65 g/mol
LogP7.43
Rot. Bonds7

About 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane

2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane (PubChem CID 158530217) has the molecular formula C38H30F2O8 and a molecular weight of 652.65 g/mol. Its IUPAC name is 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane.

Molecular Properties

Compound Name2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane
PubChem CID158530217
Molecular FormulaC38H30F2O8
Molecular Weight652.65 g/mol
Exact Mass652.19
IUPAC Name2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane
SMILESC.O=C(O)Cc1ccccc1Cc1ccc(F)cc1.O=C(O)c1ccccc1C(=O)c1ccc(F)cc1.O=C1OC(=O)c2ccccc21
InChIInChI=1S/C15H13FO2.C14H9FO3.C8H4O3.CH4/c16-14-7-5-11(6-8-14)9-12-3-1-2-4-13(12)10-15(17)18;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;/h1-8H,9-10H2,(H,17,18);1-8H,(H,17,18);1-4H;1H4
InChIKeyHNGUKMVNMIUNTK-UHFFFAOYSA-N
XLogP7.43
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-fluorobenzoyl)phenyl]acetic acid
CID 132556862
(2-benzylsulfanylphenyl)-(4-fluorophenyl)methanone
CID 151592012
2-[2-(4-fluorophenyl)ethyl]benzoic acid
CID 22015801
2-[2-[(4-fluorophenyl)methyl]-1,3-thiazol-4-yl]benzoic acid
CID 176901735
2-[(4-benzylphenyl)methyl]benzoic acid
CID 150682144
N-(1,3-dioxoisoindol-2-yl)-2-[(4-fluorophenyl)methyl]benzamide
CID 10992372
2-benzoylbenzoic acid;hydrofluoride
CID 70485904
2-(4-fluorobenzoyl)benzoate
CID 5082940
2-benzyl-4-fluorobenzoic acid
CID 68960960
2-[4-(4-fluorobenzoyl)phenyl]-1-phenylethanone
CID 102580971
(2-benzoyl-4-fluorophenyl)-(4-fluorophenyl)methanone
CID 139633468
(4-fluorophenyl)-phenylmethanone
CID 161464622

Frequently Asked Questions

What is the IUPAC name of 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane?
The IUPAC name of 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane (CID 158530217) is 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane.
What is the SMILES notation for 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane?
The canonical SMILES for 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane is C.O=C(O)Cc1ccccc1Cc1ccc(F)cc1.O=C(O)c1ccccc1C(=O)c1ccc(F)cc1.O=C1OC(=O)c2ccccc21.
What is the InChIKey of 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane?
The InChIKey is HNGUKMVNMIUNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FO2.C14H9FO3.C8H4O3.CH4/c16-14-7-5-11(6-8-14)9-12-3-1-2-4-13(12)10-15(17)18;15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18;9-7-5-3-1-2-4-6(5)8(10)11-7;/h1-8H,9-10H2,(H,17,18);1-8H,(H,17,18);1-4H;1H4.
What are the key properties of 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane?
2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane has a molecular weight of 652.65 g/mol, XLogP of 7.43, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzofuran-1,3-dione;2-(4-fluorobenzoyl)benzoic acid;2-[2-[(4-fluorophenyl)methyl]phenyl]acetic acid;methane is sourced from PubChem (CID 158530217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).