3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid

C28H20O7 — CID 154983457

IUPAC3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cccc2c1oc1c(-c3cccc(C(=O)O)c3OC)cccc12
InChIInChI=1S/C28H20O7/c1-33-23-15(7-5-13-21(23)27(29)30)17-9-3-11-19-20-12-4-10-18(26(20)35-25(17)19)16-8-6-14-22(28(31)32)24(16)34-2/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyQVLULWJYKKCDDJ-UHFFFAOYSA-N
MW468.46 g/mol
LogP6.33
Rot. Bonds6

About 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid

3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid (PubChem CID 154983457) has the molecular formula C28H20O7 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid.

Molecular Properties

Compound Name3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
PubChem CID154983457
Molecular FormulaC28H20O7
Molecular Weight468.46 g/mol
Exact Mass468.12
IUPAC Name3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid
SMILESCOc1c(C(=O)O)cccc1-c1cccc2c1oc1c(-c3cccc(C(=O)O)c3OC)cccc12
InChIInChI=1S/C28H20O7/c1-33-23-15(7-5-13-21(23)27(29)30)17-9-3-11-19-20-12-4-10-18(26(20)35-25(17)19)16-8-6-14-22(28(31)32)24(16)34-2/h3-14H,1-2H3,(H,29,30)(H,31,32)
InChIKeyQVLULWJYKKCDDJ-UHFFFAOYSA-N
XLogP6.33
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.46
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-methoxy-3-(2-methoxyphenyl)benzoic acid
CID 53225402
3-(4-hydroxyphenyl)-2-methoxybenzoic acid
CID 53224993
carbonic acid;2-methoxy-3-methylbenzoic acid
CID 69114521
CID 175079027
CID 175079027
3-(3-cyano-2-fluorophenyl)-2-methoxybenzoic acid
CID 53226109
2-methoxy-3-(4-methoxycarbonylphenyl)benzoic acid
CID 53227127
3-(3,4-dimethoxyphenyl)-2-methoxybenzoic acid
CID 53227259
CID 87085306
CID 87085306
3-amino-2-methoxybenzoic acid
CID 19849158
3-amino-2-methoxybenzoic acid;hydrochloride
CID 163206997
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
3-(2-fluoro-4-methoxycarbonylphenyl)-2-methoxybenzoic acid
CID 53227906

Frequently Asked Questions

What is the IUPAC name of 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid?
The IUPAC name of 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid (CID 154983457) is 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid.
What is the SMILES notation for 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid?
The canonical SMILES for 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid is COc1c(C(=O)O)cccc1-c1cccc2c1oc1c(-c3cccc(C(=O)O)c3OC)cccc12.
What is the InChIKey of 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid?
The InChIKey is QVLULWJYKKCDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20O7/c1-33-23-15(7-5-13-21(23)27(29)30)17-9-3-11-19-20-12-4-10-18(26(20)35-25(17)19)16-8-6-14-22(28(31)32)24(16)34-2/h3-14H,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid?
3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid has a molecular weight of 468.46 g/mol, XLogP of 6.33, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(3-carboxy-2-methoxyphenyl)dibenzofuran-4-yl]-2-methoxybenzoic acid is sourced from PubChem (CID 154983457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).