2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde

C23H20BrCl2NO4 — CID 87172098

IUPAC2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCCc2cccc(Br)c2)c1OC
InChIInChI=1S/C23H20BrCl2NO4/c1-29-20-7-6-16(17(13-28)21-18(25)11-27-12-19(21)26)22(23(20)30-2)31-9-8-14-4-3-5-15(24)10-14/h3-7,10-13,17H,8-9H2,1-2H3
InChIKeyKSAVCGXODAJEOA-UHFFFAOYSA-N
MW525.23 g/mol
LogP6.12
Rot. Bonds9

About 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde

2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde (PubChem CID 87172098) has the molecular formula C23H20BrCl2NO4 and a molecular weight of 525.23 g/mol. Its IUPAC name is 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde.

Molecular Properties

Compound Name2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde
PubChem CID87172098
Molecular FormulaC23H20BrCl2NO4
Molecular Weight525.23 g/mol
Exact Mass523.00
IUPAC Name2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCCc2cccc(Br)c2)c1OC
InChIInChI=1S/C23H20BrCl2NO4/c1-29-20-7-6-16(17(13-28)21-18(25)11-27-12-19(21)26)22(23(20)30-2)31-9-8-14-4-3-5-15(24)10-14/h3-7,10-13,17H,8-9H2,1-2H3
InChIKeyKSAVCGXODAJEOA-UHFFFAOYSA-N
XLogP6.12
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.23
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dichloro-4-pyridinyl)-2-[3,4-dimethoxy-2-[2-(2-methoxyphenyl)-2-oxoethoxy]phenyl]acetaldehyde
CID 87172091
2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde
CID 87172088
2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde
CID 87172102
2-(5-bromo-3-pyridinyl)-1-(2,3-dimethoxyphenyl)ethanol
CID 104801826
3-methoxy-2-(2-pyridin-4-ylethoxy)benzaldehyde
CID 60893026
2-(3-bromophenyl)-1-(4-chloro-3-methoxyphenyl)ethanone
CID 79700353
3-(5-bromo-2-methoxyphenyl)butanal
CID 83844200
4-bromo-1-(2-phenylethoxy)-2-propan-2-ylbenzene
CID 115401938
1-(4-bromo-2-methoxyphenyl)-2-(3-bromophenyl)ethanol
CID 115370074
[4-[(3-bromophenyl)methoxy]-3-chloro-5-methoxyphenyl]methanol
CID 28898339
1-(3-bromophenyl)-N-[(3-ethoxy-4-methoxyphenyl)methyl]methanamine
CID 61400837
1-bromo-3-[2-(methoxymethoxy)ethyl]benzene
CID 22314975

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde?
The IUPAC name of 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde (CID 87172098) is 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde.
What is the SMILES notation for 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde?
The canonical SMILES for 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde is COc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCCc2cccc(Br)c2)c1OC.
What is the InChIKey of 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde?
The InChIKey is KSAVCGXODAJEOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2NO4/c1-29-20-7-6-16(17(13-28)21-18(25)11-27-12-19(21)26)22(23(20)30-2)31-9-8-14-4-3-5-15(24)10-14/h3-7,10-13,17H,8-9H2,1-2H3.
What are the key properties of 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde?
2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde has a molecular weight of 525.23 g/mol, XLogP of 6.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde is sourced from PubChem (CID 87172098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).