4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

C23H28BFO5 — CID 86664744

IUPAC4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)ccc(F)c2OCCCOCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H28BFO5/c1-22(2)23(3,4)30-24(29-22)20-18(15-26)11-12-19(25)21(20)28-14-8-13-27-16-17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyZCHOHRZWWDAEDO-UHFFFAOYSA-N
MW414.28 g/mol
LogP3.92
Rot. Bonds9

About 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde

4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 86664744) has the molecular formula C23H28BFO5 and a molecular weight of 414.28 g/mol. Its IUPAC name is 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID86664744
Molecular FormulaC23H28BFO5
Molecular Weight414.28 g/mol
Exact Mass414.20
IUPAC Name4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)ccc(F)c2OCCCOCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H28BFO5/c1-22(2)23(3,4)30-24(29-22)20-18(15-26)11-12-19(25)21(20)28-14-8-13-27-16-17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14,16H2,1-4H3
InChIKeyZCHOHRZWWDAEDO-UHFFFAOYSA-N
XLogP3.92
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.28
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87421696
3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112819
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89054038
2-phenylmethoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 166595085
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
3-(2-phenylethoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 170993688
2-[3-fluoro-4-(2-phenylmethoxyethoxymethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 70816484
2-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
2,4-difluoro-3-phenylmethoxybenzaldehyde
CID 74891943
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
6-fluoro-2-hydroxy-3-(3-phenylmethoxypropoxy)benzaldehyde
CID 86664733
6-fluoro-1-hydroxy-3-(nitromethyl)-7-(3-phenylmethoxypropoxy)-3H-2,1-benzoxaborole
CID 66692726

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 86664744) is 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2c(C=O)ccc(F)c2OCCCOCc2ccccc2)OC1(C)C.
What is the InChIKey of 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is ZCHOHRZWWDAEDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BFO5/c1-22(2)23(3,4)30-24(29-22)20-18(15-26)11-12-19(25)21(20)28-14-8-13-27-16-17-9-6-5-7-10-17/h5-7,9-12,15H,8,13-14,16H2,1-4H3.
What are the key properties of 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 414.28 g/mol, XLogP of 3.92, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 86664744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).