deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C89H105BF4O23S — CID 158567392

IUPACdeuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1c(C)ccc(C=O)c1OC.COc1cccc(C)c1OC.Cc1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(O)c1O.Cc1ccc(C=O)c(O)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1OCCCOCc1ccccc1.[2H]CF
InChIInChI=1S/C24H31BO5.C19H19F3O6S.C18H20O4.C10H12O3.C9H12O2.C8H8O3.CH3F/c1-18-12-13-20(16-26)21(25-29-23(2,3)24(4,5)30-25)22(18)28-15-9-14-27-17-19-10-7-6-8-11-19;1-14-8-9-16(12-23)18(28-29(24,25)19(20,21)22)17(14)27-11-5-10-26-13-15-6-3-2-4-7-15;1-14-8-9-16(12-19)17(20)18(14)22-11-5-10-21-13-15-6-3-2-4-7-15;1-7-4-5-8(6-11)10(13-3)9(7)12-2;1-7-5-4-6-8(10-2)9(7)11-3;1-5-2-3-6(4-9)8(11)7(5)10;1-2/h6-8,10-13,16H,9,14-15,17H2,1-5H3;2-4,6-9,12H,5,10-11,13H2,1H3;2-4,6-9,12,20H,5,10-11,13H2,1H3;4-6H,1-3H3;4-6H,1-3H3;2-4,10-11H,1H3;1H3/i;;;;;;1D
InChIKeyHRQNHFWLSCCXTH-YHUGICHZSA-N
MW1662.67 g/mol
LogP17.25
Rot. Bonds33

About deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 158567392) has the molecular formula C89H105BF4O23S and a molecular weight of 1662.67 g/mol. Its IUPAC name is deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Namedeuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID158567392
Molecular FormulaC89H105BF4O23S
Molecular Weight1662.67 g/mol
Exact Mass1661.69
IUPAC Namedeuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCOc1c(C)ccc(C=O)c1OC.COc1cccc(C)c1OC.Cc1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(O)c1O.Cc1ccc(C=O)c(O)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1OCCCOCc1ccccc1.[2H]CF
InChIInChI=1S/C24H31BO5.C19H19F3O6S.C18H20O4.C10H12O3.C9H12O2.C8H8O3.CH3F/c1-18-12-13-20(16-26)21(25-29-23(2,3)24(4,5)30-25)22(18)28-15-9-14-27-17-19-10-7-6-8-11-19;1-14-8-9-16(12-23)18(28-29(24,25)19(20,21)22)17(14)27-11-5-10-26-13-15-6-3-2-4-7-15;1-14-8-9-16(12-19)17(20)18(14)22-11-5-10-21-13-15-6-3-2-4-7-15;1-7-4-5-8(6-11)10(13-3)9(7)12-2;1-7-5-4-6-8(10-2)9(7)11-3;1-5-2-3-6(4-9)8(11)7(5)10;1-2/h6-8,10-13,16H,9,14-15,17H2,1-5H3;2-4,6-9,12H,5,10-11,13H2,1H3;2-4,6-9,12,20H,5,10-11,13H2,1H3;4-6H,1-3H3;4-6H,1-3H3;2-4,10-11H,1H3;1H3/i;;;;;;1D
InChIKeyHRQNHFWLSCCXTH-YHUGICHZSA-N
XLogP17.25
TPSA300.17 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds33
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001662.67
LogP ≤ 517.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde with MolForge

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Related Compounds

4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 86664744
3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112819
5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87421696
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89054038
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
2-(2-fluoro-3-methyl-6-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 164890927
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
2-[9-(benzenesulfonyl)nonoxy]-3-methoxybenzaldehyde
CID 88698344
potassium;3-methoxy-2-phenylmethoxybenzaldehyde;hydroxide
CID 160863194
2-[2-(2-tert-butyl-6-methylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 20990983

Frequently Asked Questions

What is the IUPAC name of deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 158567392) is deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is COc1c(C)ccc(C=O)c1OC.COc1cccc(C)c1OC.Cc1ccc(C=O)c(B2OC(C)(C)C(C)(C)O2)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(O)c1O.Cc1ccc(C=O)c(O)c1OCCCOCc1ccccc1.Cc1ccc(C=O)c(OS(=O)(=O)C(F)(F)F)c1OCCCOCc1ccccc1.[2H]CF.
What is the InChIKey of deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is HRQNHFWLSCCXTH-YHUGICHZSA-N. The full InChI is InChI=1S/C24H31BO5.C19H19F3O6S.C18H20O4.C10H12O3.C9H12O2.C8H8O3.CH3F/c1-18-12-13-20(16-26)21(25-29-23(2,3)24(4,5)30-25)22(18)28-15-9-14-27-17-19-10-7-6-8-11-19;1-14-8-9-16(12-23)18(28-29(24,25)19(20,21)22)17(14)27-11-5-10-26-13-15-6-3-2-4-7-15;1-14-8-9-16(12-19)17(20)18(14)22-11-5-10-21-13-15-6-3-2-4-7-15;1-7-4-5-8(6-11)10(13-3)9(7)12-2;1-7-5-4-6-8(10-2)9(7)11-3;1-5-2-3-6(4-9)8(11)7(5)10;1-2/h6-8,10-13,16H,9,14-15,17H2,1-5H3;2-4,6-9,12H,5,10-11,13H2,1H3;2-4,6-9,12,20H,5,10-11,13H2,1H3;4-6H,1-3H3;4-6H,1-3H3;2-4,10-11H,1H3;1H3/i;;;;;;1D.
What are the key properties of deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 1662.67 g/mol, XLogP of 17.25, 33 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for deuterio(fluoro)methane;2,3-dihydroxy-4-methylbenzaldehyde;2,3-dimethoxy-4-methylbenzaldehyde;1,2-dimethoxy-3-methylbenzene;[6-formyl-3-methyl-2-(3-phenylmethoxypropoxy)phenyl] trifluoromethanesulfonate;2-hydroxy-4-methyl-3-(3-phenylmethoxypropoxy)benzaldehyde;4-methyl-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 158567392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).