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

C23H28BClO5 — CID 87421696

IUPAC5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)cc(Cl)cc2OCCCOCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H28BClO5/c1-22(2)23(3,4)30-24(29-22)21-18(15-26)13-19(25)14-20(21)28-12-8-11-27-16-17-9-6-5-7-10-17/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3
InChIKeyKTCWMLQULADXKQ-UHFFFAOYSA-N
MW430.74 g/mol
LogP4.44
Rot. Bonds9

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

5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (PubChem CID 87421696) has the molecular formula C23H28BClO5 and a molecular weight of 430.74 g/mol. Its IUPAC name is 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.

Molecular Properties

Compound Name5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
PubChem CID87421696
Molecular FormulaC23H28BClO5
Molecular Weight430.74 g/mol
Exact Mass430.17
IUPAC Name5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
SMILESCC1(C)OB(c2c(C=O)cc(Cl)cc2OCCCOCc2ccccc2)OC1(C)C
InChIInChI=1S/C23H28BClO5/c1-22(2)23(3,4)30-24(29-22)21-18(15-26)13-19(25)14-20(21)28-12-8-11-27-16-17-9-6-5-7-10-17/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3
InChIKeyKTCWMLQULADXKQ-UHFFFAOYSA-N
XLogP4.44
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.74
LogP ≤ 54.44
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

4-fluoro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 86664744
2-[2-ethenyl-6-(3-phenylmethoxypropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 89054038
5-chloro-3-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 123582218
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-(4-phenylmethoxybutoxy)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CID 172610275
3-(4-aminobutoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112827
2-(4-chloro-3-phenylmethoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 59846881
3-ethoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 59515161
4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]benzene-1,3-dicarbaldehyde
CID 88948955
3-(3-butoxypropoxy)-4-methoxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 87112819
3,5-dichloro-2-(phenylmethoxymethoxy)benzaldehyde
CID 102939681

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The IUPAC name of 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde (CID 87421696) is 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde.
What is the SMILES notation for 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The canonical SMILES for 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is CC1(C)OB(c2c(C=O)cc(Cl)cc2OCCCOCc2ccccc2)OC1(C)C.
What is the InChIKey of 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
The InChIKey is KTCWMLQULADXKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28BClO5/c1-22(2)23(3,4)30-24(29-22)21-18(15-26)13-19(25)14-20(21)28-12-8-11-27-16-17-9-6-5-7-10-17/h5-7,9-10,13-15H,8,11-12,16H2,1-4H3.
What are the key properties of 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde?
5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde has a molecular weight of 430.74 g/mol, XLogP of 4.44, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-phenylmethoxypropoxy)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde is sourced from PubChem (CID 87421696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).