4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid

C21H24O8 — CID 121440196

IUPAC4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCC(C)(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H24O8/c1-21(2,29-16-8-6-14(20(24)25)12-18(16)27-4)9-10-28-15-7-5-13(19(22)23)11-17(15)26-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyBZYFJUXCZHCDBM-UHFFFAOYSA-N
MW404.42 g/mol
LogP3.73
Rot. Bonds10

About 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid

4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid (PubChem CID 121440196) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
PubChem CID121440196
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCC(C)(C)Oc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C21H24O8/c1-21(2,29-16-8-6-14(20(24)25)12-18(16)27-4)9-10-28-15-7-5-13(19(22)23)11-17(15)26-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)(H,24,25)
InChIKeyBZYFJUXCZHCDBM-UHFFFAOYSA-N
XLogP3.73
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
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4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
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4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-(2-amino-2-methylpropoxy)-3-methoxybenzoic acid
CID 117053424
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
4-[2-(2-tert-butyl-5-methylphenoxy)ethoxy]-3-methoxybenzoic acid
CID 20988325

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid (CID 121440196) is 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCC(C)(C)Oc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid?
The InChIKey is BZYFJUXCZHCDBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O8/c1-21(2,29-16-8-6-14(20(24)25)12-18(16)27-4)9-10-28-15-7-5-13(19(22)23)11-17(15)26-3/h5-8,11-12H,9-10H2,1-4H3,(H,22,23)(H,24,25).
What are the key properties of 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid?
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.73, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 121440196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).