2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde

C21H17BrO4 — CID 73058387

IUPAC2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(O)c1Br
InChIInChI=1S/C21H17BrO4/c22-19-17(12-23)11-18(25-13-15-7-3-1-4-8-15)21(20(19)24)26-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2
InChIKeyXRZJDHKMIIHBEG-UHFFFAOYSA-N
MW413.27 g/mol
LogP5.13
Rot. Bonds7

About 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde

2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde (PubChem CID 73058387) has the molecular formula C21H17BrO4 and a molecular weight of 413.27 g/mol. Its IUPAC name is 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde.

Molecular Properties

Compound Name2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde
PubChem CID73058387
Molecular FormulaC21H17BrO4
Molecular Weight413.27 g/mol
Exact Mass412.03
IUPAC Name2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde
SMILESO=Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(O)c1Br
InChIInChI=1S/C21H17BrO4/c22-19-17(12-23)11-18(25-13-15-7-3-1-4-8-15)21(20(19)24)26-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2
InChIKeyXRZJDHKMIIHBEG-UHFFFAOYSA-N
XLogP5.13
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.27
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4,5-difluoro-2-phenylmethoxybenzaldehyde
CID 129164784
3,4,5-tris[[3,4,5-tris(phenylmethoxy)phenyl]methoxy]benzaldehyde
CID 101265735
2,4-dibromo-3-phenylmethoxybenzaldehyde;ethane
CID 177011073
2-bromo-4-methyl-3-phenylmethoxybenzaldehyde
CID 170399941
3,6-bis(phenylmethoxy)tricyclo[6.2.2.02,7]dodeca-2,4,6-triene-4-carbaldehyde
CID 126648320
2-hydroxy-3-methylbenzaldehyde;3-methyl-2-phenylmethoxybenzaldehyde
CID 158370416
3-hydroxy-4-methoxy-5-phenylmethoxybenzaldehyde
CID 45257691
2-phenylmethoxy-4-(phenylmethoxymethyl)benzaldehyde
CID 59839615
5-methyl-2-phenylmethoxybenzaldehyde
CID 1247883
2-bromo-4-phenylmethoxybenzaldehyde
CID 11173819
2-hydroxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 71406162
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde?
The IUPAC name of 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde (CID 73058387) is 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde.
What is the SMILES notation for 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde?
The canonical SMILES for 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde is O=Cc1cc(OCc2ccccc2)c(OCc2ccccc2)c(O)c1Br.
What is the InChIKey of 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde?
The InChIKey is XRZJDHKMIIHBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17BrO4/c22-19-17(12-23)11-18(25-13-15-7-3-1-4-8-15)21(20(19)24)26-14-16-9-5-2-6-10-16/h1-12,24H,13-14H2.
What are the key properties of 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde?
2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde has a molecular weight of 413.27 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-hydroxy-4,5-bis(phenylmethoxy)benzaldehyde is sourced from PubChem (CID 73058387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).