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

C19H20O8 — CID 11132553

IUPAC4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C19H20O8/c1-24-16-10-12(18(20)21)4-6-14(16)26-8-3-9-27-15-7-5-13(19(22)23)11-17(15)25-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyASLLOEOFFFNAHP-UHFFFAOYSA-N
MW376.36 g/mol
LogP2.95
Rot. Bonds10

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

4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid (PubChem CID 11132553) has the molecular formula C19H20O8 and a molecular weight of 376.36 g/mol. Its IUPAC name is 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
PubChem CID11132553
Molecular FormulaC19H20O8
Molecular Weight376.36 g/mol
Exact Mass376.12
IUPAC Name4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)ccc1OCCCOc1ccc(C(=O)O)cc1OC
InChIInChI=1S/C19H20O8/c1-24-16-10-12(18(20)21)4-6-14(16)26-8-3-9-27-15-7-5-13(19(22)23)11-17(15)25-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyASLLOEOFFFNAHP-UHFFFAOYSA-N
XLogP2.95
TPSA111.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.36
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-(3-ethoxypropoxy)-3-methoxybenzoic acid
CID 65175954
3-methoxy-4-[3-(2-methoxyethoxy)propoxy]benzoic acid
CID 103408909
3-methoxy-4-(4-methoxy-4-oxobutoxy)benzoic acid
CID 43378064
4-(3-ethylsulfonylpropoxy)-3-methoxybenzoic acid
CID 65093653
4-(hydroxymethoxy)-3-methoxybenzoic acid
CID 142628335
3,4-dimethoxybenzoic acid;methanol
CID 144580050
3-methoxy-4-(2-phenylethoxy)benzoic acid
CID 18070578
methyl 3-methoxy-4-[3-(2-methoxy-4-methoxycarbonylphenoxy)propoxy]benzoate
CID 15167932
4-[3-(4-carboxy-2-methoxyphenoxy)-3-methylbutoxy]-3-methoxybenzoic acid
CID 121440196
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]ethanone
CID 60778711

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid?
The IUPAC name of 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid (CID 11132553) is 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid?
The canonical SMILES for 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid is COc1cc(C(=O)O)ccc1OCCCOc1ccc(C(=O)O)cc1OC.
What is the InChIKey of 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid?
The InChIKey is ASLLOEOFFFNAHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O8/c1-24-16-10-12(18(20)21)4-6-14(16)26-8-3-9-27-15-7-5-13(19(22)23)11-17(15)25-2/h4-7,10-11H,3,8-9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid?
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid has a molecular weight of 376.36 g/mol, XLogP of 2.95, 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)propoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 11132553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).