4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

C16H20BClO4 — CID 170801342

IUPAC4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
SMILESCC1(C)OB(C(=Cc2cc(C=O)ccc2Cl)CO)OC1(C)C
InChIInChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-9,20H,10H2,1-4H3
InChIKeyVCWPKKINGNITJI-UHFFFAOYSA-N
MW322.60 g/mol
LogP3.16
Rot. Bonds4

About 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde

4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (PubChem CID 170801342) has the molecular formula C16H20BClO4 and a molecular weight of 322.60 g/mol. Its IUPAC name is 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.

Molecular Properties

Compound Name4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
PubChem CID170801342
Molecular FormulaC16H20BClO4
Molecular Weight322.60 g/mol
Exact Mass322.11
IUPAC Name4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
SMILESCC1(C)OB(C(=Cc2cc(C=O)ccc2Cl)CO)OC1(C)C
InChIInChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-9,20H,10H2,1-4H3
InChIKeyVCWPKKINGNITJI-UHFFFAOYSA-N
XLogP3.16
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.60
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801003
3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801343
2,5-dichloro-4-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801396
2-hydroxy-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde
CID 170801306
4-chloro-3-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170802663
3-(4-amino-2,3-dichlorophenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801511
3-(4-ethenylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170800993
2-chloro-4-fluoro-6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]phenol
CID 170801393
6-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]-1H-indole-3-carbaldehyde
CID 170802120
N-[3-[2-chloro-5-(hydroxymethyl)phenyl]-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enyl]acetamide
CID 170807859
3-(2-chloro-1,3-benzothiazol-6-yl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801657
3-(4,5-diamino-2-methylphenyl)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-ol
CID 170801410

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The IUPAC name of 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde (CID 170801342) is 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde.
What is the SMILES notation for 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The canonical SMILES for 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is CC1(C)OB(C(=Cc2cc(C=O)ccc2Cl)CO)OC1(C)C.
What is the InChIKey of 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
The InChIKey is VCWPKKINGNITJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BClO4/c1-15(2)16(3,4)22-17(21-15)13(10-20)8-12-7-11(9-19)5-6-14(12)18/h5-9,20H,10H2,1-4H3.
What are the key properties of 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde?
4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde has a molecular weight of 322.60 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[3-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzaldehyde is sourced from PubChem (CID 170801342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).