4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid

C18H14Cl4O6 — CID 175558018

IUPAC4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)c(CCc2cc(Cl)c(C(=O)O)c(OC)c2Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C18H14Cl4O6/c1-27-15-11(17(23)24)9(19)5-7(13(15)21)3-4-8-6-10(20)12(18(25)26)16(28-2)14(8)22/h5-6H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGGXJIRZNJXLKNA-UHFFFAOYSA-N
MW468.12 g/mol
LogP5.50
Rot. Bonds7

About 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid

4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid (PubChem CID 175558018) has the molecular formula C18H14Cl4O6 and a molecular weight of 468.12 g/mol. Its IUPAC name is 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid.

Molecular Properties

Compound Name4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid
PubChem CID175558018
Molecular FormulaC18H14Cl4O6
Molecular Weight468.12 g/mol
Exact Mass465.95
IUPAC Name4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid
SMILESCOc1c(Cl)c(CCc2cc(Cl)c(C(=O)O)c(OC)c2Cl)cc(Cl)c1C(=O)O
InChIInChI=1S/C18H14Cl4O6/c1-27-15-11(17(23)24)9(19)5-7(13(15)21)3-4-8-6-10(20)12(18(25)26)16(28-2)14(8)22/h5-6H,3-4H2,1-2H3,(H,23,24)(H,25,26)
InChIKeyGGXJIRZNJXLKNA-UHFFFAOYSA-N
XLogP5.50
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.12
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid?
The IUPAC name of 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid (CID 175558018) is 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid.
What is the SMILES notation for 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid?
The canonical SMILES for 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid is COc1c(Cl)c(CCc2cc(Cl)c(C(=O)O)c(OC)c2Cl)cc(Cl)c1C(=O)O.
What is the InChIKey of 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid?
The InChIKey is GGXJIRZNJXLKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl4O6/c1-27-15-11(17(23)24)9(19)5-7(13(15)21)3-4-8-6-10(20)12(18(25)26)16(28-2)14(8)22/h5-6H,3-4H2,1-2H3,(H,23,24)(H,25,26).
What are the key properties of 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid?
4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid has a molecular weight of 468.12 g/mol, XLogP of 5.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-carboxy-2,5-dichloro-3-methoxyphenyl)ethyl]-3,6-dichloro-2-methoxybenzoic acid is sourced from PubChem (CID 175558018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).