3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid

C28H22O14 — CID 123675391

IUPAC3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)OCCO)c(C(=O)OCCO)c2-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C28H22O14/c29-9-11-41-27(39)18-8-7-14(13-3-1-5-16(23(31)32)20(13)25(35)36)19(22(18)28(40)42-12-10-30)15-4-2-6-17(24(33)34)21(15)26(37)38/h1-8,29-30H,9-12H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyRMLHYGLZMSLOIP-UHFFFAOYSA-N
MW582.47 g/mol
LogP2.11
Rot. Bonds12

About 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid

3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid (PubChem CID 123675391) has the molecular formula C28H22O14 and a molecular weight of 582.47 g/mol. Its IUPAC name is 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid.

Molecular Properties

Compound Name3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid
PubChem CID123675391
Molecular FormulaC28H22O14
Molecular Weight582.47 g/mol
Exact Mass582.10
IUPAC Name3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid
SMILESO=C(O)c1cccc(-c2ccc(C(=O)OCCO)c(C(=O)OCCO)c2-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C28H22O14/c29-9-11-41-27(39)18-8-7-14(13-3-1-5-16(23(31)32)20(13)25(35)36)19(22(18)28(40)42-12-10-30)15-4-2-6-17(24(33)34)21(15)26(37)38/h1-8,29-30H,9-12H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyRMLHYGLZMSLOIP-UHFFFAOYSA-N
XLogP2.11
TPSA242.26 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.47
LogP ≤ 52.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

2,3-bis(propoxycarbonyl)benzoic acid
CID 91156488
3-octoxycarbonylphthalic acid
CID 141109904
3-phenylphthalic acid;dihydrobromide
CID 67683459
2-hydroxyethyl 2-aminooxybenzoate
CID 21127308
3-(4-aminophenyl)phthalic acid
CID 150193527
6-octoxycarbonyl-2,3-diphenylbenzoic acid
CID 54199601
4-octadecoxycarbonylbenzene-1,2,3-tricarboxylic acid
CID 141143977
2-(2-hydroxyethoxycarbonyl)benzoate
CID 7034609
3-(4-hydroxyphenyl)phthalic acid
CID 45486596
dioctyl 3-(2-phenylphenyl)benzene-1,2-dicarboxylate
CID 139981286
1,5-bis(ethoxycarbonyl)naphthalene-2-carboxylic acid
CID 20562968
bis(3,3-dimethylhexyl) 3-phenylbenzene-1,2-dicarboxylate
CID 141439516

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid?
The IUPAC name of 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid (CID 123675391) is 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid.
What is the SMILES notation for 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid?
The canonical SMILES for 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid is O=C(O)c1cccc(-c2ccc(C(=O)OCCO)c(C(=O)OCCO)c2-c2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid?
The InChIKey is RMLHYGLZMSLOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22O14/c29-9-11-41-27(39)18-8-7-14(13-3-1-5-16(23(31)32)20(13)25(35)36)19(22(18)28(40)42-12-10-30)15-4-2-6-17(24(33)34)21(15)26(37)38/h1-8,29-30H,9-12H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid?
3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid has a molecular weight of 582.47 g/mol, XLogP of 2.11, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,3-dicarboxyphenyl)-3,4-bis(2-hydroxyethoxycarbonyl)phenyl]phthalic acid is sourced from PubChem (CID 123675391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).