5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde

C20H30BrNO7 — CID 100998969

IUPAC5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
SMILESO=Cc1cc(Br)cc(CN2CCOCCOCCOCCOCCOCC2)c1O
InChIInChI=1S/C20H30BrNO7/c21-19-13-17(20(24)18(14-19)16-23)15-22-1-3-25-5-7-27-9-11-29-12-10-28-8-6-26-4-2-22/h13-14,16,24H,1-12,15H2
InChIKeyBKAQYPAUMXLUOH-UHFFFAOYSA-N
MW476.36 g/mol
LogP1.87
Rot. Bonds3

About 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde

5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde (PubChem CID 100998969) has the molecular formula C20H30BrNO7 and a molecular weight of 476.36 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
PubChem CID100998969
Molecular FormulaC20H30BrNO7
Molecular Weight476.36 g/mol
Exact Mass475.12
IUPAC Name5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde
SMILESO=Cc1cc(Br)cc(CN2CCOCCOCCOCCOCCOCC2)c1O
InChIInChI=1S/C20H30BrNO7/c21-19-13-17(20(24)18(14-19)16-23)15-22-1-3-25-5-7-27-9-11-29-12-10-28-8-6-26-4-2-22/h13-14,16,24H,1-12,15H2
InChIKeyBKAQYPAUMXLUOH-UHFFFAOYSA-N
XLogP1.87
TPSA86.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-hydroxy-3-methyl-5-(morpholin-4-ylmethyl)benzaldehyde
CID 122631498
6-bromo-3-hydroxy-2-methoxy-4-(morpholin-4-ylmethyl)benzaldehyde
CID 53474473
5-bromo-3-(bromomethyl)-2-hydroxybenzaldehyde
CID 71413041
3-[[4,7-bis[(3-formyl-2-hydroxy-5-methylphenyl)methyl]-1,4,7-triazonan-1-yl]methyl]-2-hydroxy-5-methylbenzaldehyde
CID 170744084
N-[4-bromo-2,6-bis(morpholin-4-ylmethyl)phenyl]acetamide
CID 70622393
4-methyl-2,6-bis(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)phenol
CID 10462009
2,4-bis(morpholin-4-ylmethyl)-6-(1,4-oxazepan-4-ylmethyl)phenol
CID 144964322
2,6-bis(morpholin-4-ylmethyl)-4-propan-2-ylphenol
CID 3338042
2-amino-6-[[16-[(3-amino-2-hydroxy-5-methylphenyl)methyl]-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]methyl]-4-methylphenol
CID 10578190
3-amino-2,4,6-tris(morpholin-4-ylmethyl)phenol
CID 139658917
4-bromo-2-hydroxy-5-(morpholin-4-ylmethyl)benzoic acid
CID 66611704
3-[(4-acetylpiperazin-1-yl)methyl]-5-tert-butyl-2-hydroxybenzaldehyde
CID 101423971

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde?
The IUPAC name of 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde (CID 100998969) is 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde.
What is the SMILES notation for 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde?
The canonical SMILES for 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde is O=Cc1cc(Br)cc(CN2CCOCCOCCOCCOCCOCC2)c1O.
What is the InChIKey of 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde?
The InChIKey is BKAQYPAUMXLUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO7/c21-19-13-17(20(24)18(14-19)16-23)15-22-1-3-25-5-7-27-9-11-29-12-10-28-8-6-26-4-2-22/h13-14,16,24H,1-12,15H2.
What are the key properties of 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde?
5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde has a molecular weight of 476.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-ylmethyl)benzaldehyde is sourced from PubChem (CID 100998969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).