4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid

C24H21Cl2NO6 — CID 118707990

IUPAC4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C24H21Cl2NO6/c1-31-21-8-7-16(20(28)11-17-18(25)12-27-13-19(17)26)22(23(21)32-2)33-10-9-14-3-5-15(6-4-14)24(29)30/h3-8,12-13H,9-11H2,1-2H3,(H,29,30)
InChIKeyHHNDYOSPNKVSIC-UHFFFAOYSA-N
MW490.34 g/mol
LogP5.15
Rot. Bonds10

About 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid

4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid (PubChem CID 118707990) has the molecular formula C24H21Cl2NO6 and a molecular weight of 490.34 g/mol. Its IUPAC name is 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid
PubChem CID118707990
Molecular FormulaC24H21Cl2NO6
Molecular Weight490.34 g/mol
Exact Mass489.07
IUPAC Name4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid
SMILESCOc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccc(C(=O)O)cc2)c1OC
InChIInChI=1S/C24H21Cl2NO6/c1-31-21-8-7-16(20(28)11-17-18(25)12-27-13-19(17)26)22(23(21)32-2)33-10-9-14-3-5-15(6-4-14)24(29)30/h3-8,12-13H,9-11H2,1-2H3,(H,29,30)
InChIKeyHHNDYOSPNKVSIC-UHFFFAOYSA-N
XLogP5.15
TPSA94.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.34
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid?
The IUPAC name of 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid (CID 118707990) is 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid.
What is the SMILES notation for 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid?
The canonical SMILES for 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid is COc1ccc(C(=O)Cc2c(Cl)cncc2Cl)c(OCCc2ccc(C(=O)O)cc2)c1OC.
What is the InChIKey of 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid?
The InChIKey is HHNDYOSPNKVSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO6/c1-31-21-8-7-16(20(28)11-17-18(25)12-27-13-19(17)26)22(23(21)32-2)33-10-9-14-3-5-15(6-4-14)24(29)30/h3-8,12-13H,9-11H2,1-2H3,(H,29,30).
What are the key properties of 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid?
4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid has a molecular weight of 490.34 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[6-[2-(3,5-dichloro-4-pyridinyl)acetyl]-2,3-dimethoxyphenoxy]ethyl]benzoic acid is sourced from PubChem (CID 118707990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).