2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde

C24H24BrNO4 — CID 90755566

IUPAC2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde
SMILESCN(C)CCOc1ccc(C=O)c(-c2cc(CO)cc(Br)c2-c2ccc(O)cc2)c1
InChIInChI=1S/C24H24BrNO4/c1-26(2)9-10-30-20-8-5-18(15-28)21(13-20)22-11-16(14-27)12-23(25)24(22)17-3-6-19(29)7-4-17/h3-8,11-13,15,27,29H,9-10,14H2,1-2H3
InChIKeyDODLXBLMEJQONU-UHFFFAOYSA-N
MW470.36 g/mol
LogP4.73
Rot. Bonds8

About 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde

2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde (PubChem CID 90755566) has the molecular formula C24H24BrNO4 and a molecular weight of 470.36 g/mol. Its IUPAC name is 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde.

Molecular Properties

Compound Name2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde
PubChem CID90755566
Molecular FormulaC24H24BrNO4
Molecular Weight470.36 g/mol
Exact Mass469.09
IUPAC Name2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde
SMILESCN(C)CCOc1ccc(C=O)c(-c2cc(CO)cc(Br)c2-c2ccc(O)cc2)c1
InChIInChI=1S/C24H24BrNO4/c1-26(2)9-10-30-20-8-5-18(15-28)21(13-20)22-11-16(14-27)12-23(25)24(22)17-3-6-19(29)7-4-17/h3-8,11-13,15,27,29H,9-10,14H2,1-2H3
InChIKeyDODLXBLMEJQONU-UHFFFAOYSA-N
XLogP4.73
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.36
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-5-[2-(dimethylamino)ethoxy]benzaldehyde;2-bromo-5-hydroxybenzaldehyde;2-chloro-N,N-dimethylethanamine
CID 160902617
(1E,6E)-1-[2-bromo-5-[2-(dimethylamino)ethoxy]phenyl]-7-(4-hydroxyphenyl)hepta-1,6-diene-3,5-dione
CID 44538542
4-[2-bromo-6-[[4-[2-(dimethylamino)ethoxy]phenyl]-hydroxymethyl]phenyl]phenol
CID 152756968
2-hydroxy-4-(3-hydroxypropoxy)benzaldehyde
CID 86617706
2-[3-(dimethylamino)propoxy]-4-propoxybenzaldehyde
CID 114525440
3-[4-[2-(dimethylamino)ethoxy]phenyl]-4-fluorobenzaldehyde
CID 39233423
[3-[4-[3-(dimethylamino)propoxy]phenyl]quinolin-2-yl]-(4-hydroxyphenyl)methanone
CID 90670612
3-[5-[2-(dimethylamino)ethoxy]-2-methylphenyl]-2-(4-hydroxyphenyl)-1-benzothiophen-6-ol
CID 70148044
5-[2-(dimethylamino)ethoxy]-2-nitrobenzaldehyde
CID 11708505
5-(2-chlorophenyl)-2-[2-(dimethylamino)ethoxy]benzaldehyde
CID 87737077
[3-bromo-4-[2-(dimethylamino)ethoxy]-5-methoxyphenyl]methanol
CID 43622685
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;(4-hydroxyphenyl)-phenylmethanone
CID 159812426

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde?
The IUPAC name of 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde (CID 90755566) is 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde.
What is the SMILES notation for 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde?
The canonical SMILES for 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde is CN(C)CCOc1ccc(C=O)c(-c2cc(CO)cc(Br)c2-c2ccc(O)cc2)c1.
What is the InChIKey of 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde?
The InChIKey is DODLXBLMEJQONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrNO4/c1-26(2)9-10-30-20-8-5-18(15-28)21(13-20)22-11-16(14-27)12-23(25)24(22)17-3-6-19(29)7-4-17/h3-8,11-13,15,27,29H,9-10,14H2,1-2H3.
What are the key properties of 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde?
2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde has a molecular weight of 470.36 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-5-(hydroxymethyl)-2-(4-hydroxyphenyl)phenyl]-4-[2-(dimethylamino)ethoxy]benzaldehyde is sourced from PubChem (CID 90755566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).