3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid

C21H17ClO11 — CID 150809494

IUPAC3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid
SMILESO=C(OCCl)OC(Cc1cccc(C(=O)O)c1C(=O)O)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H17ClO11/c22-9-32-21(31)33-12(7-10-3-1-5-13(17(23)24)15(10)19(27)28)8-11-4-2-6-14(18(25)26)16(11)20(29)30/h1-6,12H,7-9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyKHPAKAXAKXWFLA-UHFFFAOYSA-N
MW480.81 g/mol
LogP2.98
Rot. Bonds10

About 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid

3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid (PubChem CID 150809494) has the molecular formula C21H17ClO11 and a molecular weight of 480.81 g/mol. Its IUPAC name is 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid.

Molecular Properties

Compound Name3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid
PubChem CID150809494
Molecular FormulaC21H17ClO11
Molecular Weight480.81 g/mol
Exact Mass480.05
IUPAC Name3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid
SMILESO=C(OCCl)OC(Cc1cccc(C(=O)O)c1C(=O)O)Cc1cccc(C(=O)O)c1C(=O)O
InChIInChI=1S/C21H17ClO11/c22-9-32-21(31)33-12(7-10-3-1-5-13(17(23)24)15(10)19(27)28)8-11-4-2-6-14(18(25)26)16(11)20(29)30/h1-6,12H,7-9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)
InChIKeyKHPAKAXAKXWFLA-UHFFFAOYSA-N
XLogP2.98
TPSA184.73 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.81
LogP ≤ 52.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(2-hydroxypropoxy)propyl]phthalic acid
CID 139699680
CID 86730690
CID 86730690
3-(3-hydroxybutyl)phthalic acid
CID 172943535
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
3-ethylphthalic acid;propyl 2-hydroxyacetate
CID 158831271
3-butylphthalic acid;hydrate
CID 174841186
2-(2-ethyl-5-oxohexoxy)carbonylbenzoic acid;3-(2-ethyl-5-oxohexyl)phthalic acid
CID 175853595
3-(11-methyldodecyl)phthalic acid
CID 69475876
3-dodecylphthalic acid
CID 19855185
3-tetradecylphthalic acid
CID 22912670
2-[(2R)-2-aminopropyl]-6-chlorobenzoic acid
CID 131123294

Frequently Asked Questions

What is the IUPAC name of 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid?
The IUPAC name of 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid (CID 150809494) is 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid.
What is the SMILES notation for 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid?
The canonical SMILES for 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid is O=C(OCCl)OC(Cc1cccc(C(=O)O)c1C(=O)O)Cc1cccc(C(=O)O)c1C(=O)O.
What is the InChIKey of 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid?
The InChIKey is KHPAKAXAKXWFLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO11/c22-9-32-21(31)33-12(7-10-3-1-5-13(17(23)24)15(10)19(27)28)8-11-4-2-6-14(18(25)26)16(11)20(29)30/h1-6,12H,7-9H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid?
3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid has a molecular weight of 480.81 g/mol, XLogP of 2.98, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(chloromethoxycarbonyloxy)-3-(2,3-dicarboxyphenyl)propyl]phthalic acid is sourced from PubChem (CID 150809494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).