2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde

C23H17Cl2F4NO4 — CID 87172102

IUPAC2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCc2cc(F)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C23H17Cl2F4NO4/c1-32-19-4-3-15(16(10-31)20-17(24)8-30-9-18(20)25)21(22(19)33-2)34-11-12-5-13(23(27,28)29)7-14(26)6-12/h3-10,16H,11H2,1-2H3
InChIKeyWBQNAQXIHAJVQY-UHFFFAOYSA-N
MW518.29 g/mol
LogP6.47
Rot. Bonds8

About 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde

2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde (PubChem CID 87172102) has the molecular formula C23H17Cl2F4NO4 and a molecular weight of 518.29 g/mol. Its IUPAC name is 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde.

Molecular Properties

Compound Name2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde
PubChem CID87172102
Molecular FormulaC23H17Cl2F4NO4
Molecular Weight518.29 g/mol
Exact Mass517.05
IUPAC Name2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde
SMILESCOc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCc2cc(F)cc(C(F)(F)F)c2)c1OC
InChIInChI=1S/C23H17Cl2F4NO4/c1-32-19-4-3-15(16(10-31)20-17(24)8-30-9-18(20)25)21(22(19)33-2)34-11-12-5-13(23(27,28)29)7-14(26)6-12/h3-10,16H,11H2,1-2H3
InChIKeyWBQNAQXIHAJVQY-UHFFFAOYSA-N
XLogP6.47
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.29
LogP ≤ 56.47
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-[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-hydroxy-3,4-dimethoxyphenyl)acetaldehyde
CID 87172088
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)-1-[3,4-dimethoxy-2-[(4-propan-2-ylphenyl)methoxy]phenyl]ethanone
CID 24962513
3-chloro-5-(trifluoromethyl)-N-[(2,3,4-trimethoxyphenyl)methyl]pyridin-2-amine
CID 60507202
3-chloro-4-[(3-fluorophenyl)methoxy]-5-methoxybenzaldehyde
CID 882398
3-chloro-5-(trifluoromethyl)-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]pyridin-2-amine
CID 6143287
5-(trifluoromethyl)-2-[(3,4,5-trimethoxyphenyl)methoxy]aniline
CID 19627067
methyl 4-[[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]methyl]benzoate
CID 24961786
5-chloro-2-[[3-fluoro-5-(trifluoromethyl)phenyl]methyl]pyridine
CID 66827174
2-[1-(2-chloro-8-methoxyquinolin-5-yl)-2-(3,5-dichloro-4-pyridinyl)ethyl]-4-(trifluoromethyl)benzoic acid
CID 175547994
3-chloro-2-[(3-fluoro-4-methoxyphenyl)methoxy]benzaldehyde
CID 115955681

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde?
The IUPAC name of 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde (CID 87172102) is 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde.
What is the SMILES notation for 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde?
The canonical SMILES for 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde is COc1ccc(C(C=O)c2c(Cl)cncc2Cl)c(OCc2cc(F)cc(C(F)(F)F)c2)c1OC.
What is the InChIKey of 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde?
The InChIKey is WBQNAQXIHAJVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl2F4NO4/c1-32-19-4-3-15(16(10-31)20-17(24)8-30-9-18(20)25)21(22(19)33-2)34-11-12-5-13(23(27,28)29)7-14(26)6-12/h3-10,16H,11H2,1-2H3.
What are the key properties of 2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde?
2-(3,5-dichloro-4-pyridinyl)-2-[2-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde has a molecular weight of 518.29 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 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-[[3-fluoro-5-(trifluoromethyl)phenyl]methoxy]-3,4-dimethoxyphenyl]acetaldehyde is sourced from PubChem (CID 87172102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).