2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde

C15H13Cl2NO4 — CID 87172088

IUPAC2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(O)c1OC
InChIInChI=1S/C15H13Cl2NO4/c1-21-12-4-3-8(14(20)15(12)22-2)9(7-19)13-10(16)5-18-6-11(13)17/h3-7,9,20H,1-2H3
InChIKeyWMRUQKJZNMGGCF-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.44
Rot. Bonds5

About 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde

2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde (PubChem CID 87172088) has the molecular formula C15H13Cl2NO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde
PubChem CID87172088
Molecular FormulaC15H13Cl2NO4
Molecular Weight342.18 g/mol
Exact Mass341.02
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(O)c1OC
InChIInChI=1S/C15H13Cl2NO4/c1-21-12-4-3-8(14(20)15(12)22-2)9(7-19)13-10(16)5-18-6-11(13)17/h3-7,9,20H,1-2H3
InChIKeyWMRUQKJZNMGGCF-UHFFFAOYSA-N
XLogP3.44
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.44
H-Bond Donors ≤ 51
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-[2-[2-(3-bromophenyl)ethoxy]-3,4-dimethoxyphenyl]-2-(3,5-dichloro-4-pyridinyl)acetaldehyde
CID 87172098
2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde
CID 87172102
2-(3,5-dichloro-4-pyridinyl)-1-(2-hydroxy-3,4-dimethoxyphenyl)ethanone
CID 24829338
2-hydroxy-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 117328303
(2S)-2-amino-2-(2-hydroxy-3,4-dimethoxyphenyl)acetic acid
CID 66513090
6-(1-hydroxypropan-2-yl)-2,3-dimethoxyphenol
CID 117303009
6-[(1S)-1,2-diaminoethyl]-2,3-dimethoxyphenol
CID 66516816
6-chloro-2,3-dimethoxybenzaldehyde
CID 19389247
2-bromo-3-chloro-6-methoxyphenol
CID 84700321
3-(6-hydroxy-2,3-dimethoxyphenyl)butanal
CID 117321701
3-bromo-5-chloro-4-methoxypyridine
CID 70701123

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde (CID 87172088) is 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde is COc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(O)c1OC.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde?
The InChIKey is WMRUQKJZNMGGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2NO4/c1-21-12-4-3-8(14(20)15(12)22-2)9(7-19)13-10(16)5-18-6-11(13)17/h3-7,9,20H,1-2H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde?
2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde has a molecular weight of 342.18 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-4-pyridinyl)-2-(2-hydroxy-3,4-dimethoxyphenyl)acetaldehyde is sourced from PubChem (CID 87172088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).