4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid

C23H19BF6O9 — CID 158868801

IUPAC4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid
SMILESCOc1c(F)c(B(O)O)cc(F)c1C(=O)O.COc1c(F)ccc(F)c1C(=O)O.COc1cc(F)ccc1F
InChIInChI=1S/C8H7BF2O5.C8H6F2O3.C7H6F2O/c1-16-7-5(8(12)13)4(10)2-3(6(7)11)9(14)15;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-10-7-4-5(8)2-3-6(7)9/h2,14-15H,1H3,(H,12,13);2-3H,1H3,(H,11,12);2-4H,1H3
InChIKeyJBOSRJLCNTWAHV-UHFFFAOYSA-N
MW564.20 g/mol
LogP3.00
Rot. Bonds6

About 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid

4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid (PubChem CID 158868801) has the molecular formula C23H19BF6O9 and a molecular weight of 564.20 g/mol. Its IUPAC name is 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid
PubChem CID158868801
Molecular FormulaC23H19BF6O9
Molecular Weight564.20 g/mol
Exact Mass564.10
IUPAC Name4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid
SMILESCOc1c(F)c(B(O)O)cc(F)c1C(=O)O.COc1c(F)ccc(F)c1C(=O)O.COc1cc(F)ccc1F
InChIInChI=1S/C8H7BF2O5.C8H6F2O3.C7H6F2O/c1-16-7-5(8(12)13)4(10)2-3(6(7)11)9(14)15;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-10-7-4-5(8)2-3-6(7)9/h2,14-15H,1H3,(H,12,13);2-3H,1H3,(H,11,12);2-4H,1H3
InChIKeyJBOSRJLCNTWAHV-UHFFFAOYSA-N
XLogP3.00
TPSA142.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.20
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-fluoro-2-methoxy-3-methylbenzoic acid
CID 84659421
(4-fluoro-3-methoxyphenyl)boronic acid
CID 44558185
4-chloro-2-fluoro-6-methoxybenzoic acid
CID 53399475
4-fluoro-2-methoxybenzoic acid;4-fluoro-2-methoxy-6-methylsulfanylbenzoic acid
CID 159885282
6-amino-4-fluoro-2,3-dimethoxybenzoic acid
CID 84783720
(5-fluoro-2,4-dimethoxyphenyl)boronic acid
CID 164893901
3-chloro-2-fluoro-5,6-dimethoxybenzoic acid
CID 117341260
1-(3-fluoro-2,6-dimethoxyphenyl)propan-1-one
CID 14850156
(2,6-difluoro-3-methylphenyl)-(4-fluoro-3-methoxyphenyl)methanone
CID 115794384
6-amino-2,3,4-trimethoxybenzoic acid
CID 13036392
4-borono-2,6-difluorobenzoic acid
CID 57497263
5-chloro-2-fluoro-3,6-dimethoxybenzoic acid
CID 84797146

Frequently Asked Questions

What is the IUPAC name of 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid?
The IUPAC name of 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid (CID 158868801) is 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid.
What is the SMILES notation for 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid?
The canonical SMILES for 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid is COc1c(F)c(B(O)O)cc(F)c1C(=O)O.COc1c(F)ccc(F)c1C(=O)O.COc1cc(F)ccc1F.
What is the InChIKey of 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid?
The InChIKey is JBOSRJLCNTWAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BF2O5.C8H6F2O3.C7H6F2O/c1-16-7-5(8(12)13)4(10)2-3(6(7)11)9(14)15;1-13-7-5(10)3-2-4(9)6(7)8(11)12;1-10-7-4-5(8)2-3-6(7)9/h2,14-15H,1H3,(H,12,13);2-3H,1H3,(H,11,12);2-4H,1H3.
What are the key properties of 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid?
4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid has a molecular weight of 564.20 g/mol, XLogP of 3.00, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-borono-3,6-difluoro-2-methoxybenzoic acid;1,4-difluoro-2-methoxybenzene;3,6-difluoro-2-methoxybenzoic acid is sourced from PubChem (CID 158868801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).