disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate

C23H19Na2O8P — CID 159948337

IUPACdisodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate
SMILESCOc1cc(C(=O)c2c(-c3ccco3)oc3c(OP(=O)([O-])[O-])c(C)ccc23)cc(C)c1C.[Na+].[Na+]
InChIInChI=1S/C23H21O8P.2Na/c1-12-7-8-16-19(20(24)15-10-13(2)14(3)18(11-15)28-4)23(17-6-5-9-29-17)30-22(16)21(12)31-32(25,26)27;;/h5-11H,1-4H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyOBTWYAQJLGVHES-UHFFFAOYSA-L
MW500.35 g/mol
LogP-1.93
Rot. Bonds6

About disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate

disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate (PubChem CID 159948337) has the molecular formula C23H19Na2O8P and a molecular weight of 500.35 g/mol. Its IUPAC name is disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate.

Molecular Properties

Compound Namedisodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate
PubChem CID159948337
Molecular FormulaC23H19Na2O8P
Molecular Weight500.35 g/mol
Exact Mass500.06
IUPAC Namedisodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate
SMILESCOc1cc(C(=O)c2c(-c3ccco3)oc3c(OP(=O)([O-])[O-])c(C)ccc23)cc(C)c1C.[Na+].[Na+]
InChIInChI=1S/C23H21O8P.2Na/c1-12-7-8-16-19(20(24)15-10-13(2)14(3)18(11-15)28-4)23(17-6-5-9-29-17)30-22(16)21(12)31-32(25,26)27;;/h5-11H,1-4H3,(H2,25,26,27);;/q;2*+1/p-2
InChIKeyOBTWYAQJLGVHES-UHFFFAOYSA-L
XLogP-1.93
TPSA125.00 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.35
LogP ≤ 5-1.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate with MolForge

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Launch Full Analysis

Related Compounds

[6-methoxy-2-(1-methylpyrazol-4-yl)-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl] phosphate
CID 59576652
[7-fluoro-6-methyl-2-(1-methylpyrazol-4-yl)-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
CID 71106241
5-[7-hydroxy-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-2-yl]thiophene-2-carbaldehyde
CID 89280917
[2-(dimethylamino)-7-hydroxy-6-methyl-1-benzofuran-3-yl]-(3-methoxy-4,5-dimethylphenyl)methanone
CID 67968982
(7-hydroxy-6-methyl-1-benzofuran-3-yl)-(3-methoxy-4,5-dimethylphenyl)methanone
CID 67968961
[5-[[amino(nitramido)methylidene]amino]-1-[[2-(furan-2-yl)-6-methoxy-3-(3,4,5-trimethoxybenzoyl)-1-benzofuran-7-yl]oxy]-1-oxopentan-2-yl]azanium
CID 59576648
(2-bromo-6-methyl-1-benzofuran-3-yl)-(3-methoxy-4,5-dimethylphenyl)methanone
CID 58284121
[5-(furan-2-yl)-2-nitrophenyl]-(3,4,5-trimethoxyphenyl)methanone
CID 25064957
methyl (2R)-2-[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl]oxypropanoate
CID 7742903
(7-hydroxy-6-methoxy-2-thiophen-2-yl-1-benzofuran-3-yl)-(3,4,5-trimethoxyphenyl)methanone
CID 11546673
3-[2-(4-bromophenyl)-2-oxoethoxy]-2-(furan-2-yl)-6,7-dimethylchromen-4-one
CID 20999935
[2-(furan-2-yl)-6,7-dimethyl-4-oxochromen-3-yl] acetate
CID 7742841

Frequently Asked Questions

What is the IUPAC name of disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate?
The IUPAC name of disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate (CID 159948337) is disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate.
What is the SMILES notation for disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate?
The canonical SMILES for disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate is COc1cc(C(=O)c2c(-c3ccco3)oc3c(OP(=O)([O-])[O-])c(C)ccc23)cc(C)c1C.[Na+].[Na+].
What is the InChIKey of disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate?
The InChIKey is OBTWYAQJLGVHES-UHFFFAOYSA-L. The full InChI is InChI=1S/C23H21O8P.2Na/c1-12-7-8-16-19(20(24)15-10-13(2)14(3)18(11-15)28-4)23(17-6-5-9-29-17)30-22(16)21(12)31-32(25,26)27;;/h5-11H,1-4H3,(H2,25,26,27);;/q;2*+1/p-2.
What are the key properties of disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate?
disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate has a molecular weight of 500.35 g/mol, XLogP of -1.93, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[2-(furan-2-yl)-3-(3-methoxy-4,5-dimethylbenzoyl)-6-methyl-1-benzofuran-7-yl] phosphate is sourced from PubChem (CID 159948337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).