4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid

C18H12Cl2O7 — CID 90387151

IUPAC4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid
SMILESO=C(Cl)Cc1cc(Oc2ccc(C(=O)O)c(CC(=O)Cl)c2)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2O7/c19-15(21)7-9-5-11(1-3-13(9)17(23)24)27-12-2-4-14(18(25)26)10(6-12)8-16(20)22/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyXQZKWMRXGJYHPL-UHFFFAOYSA-N
MW411.19 g/mol
LogP3.49
Rot. Bonds8

About 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid

4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid (PubChem CID 90387151) has the molecular formula C18H12Cl2O7 and a molecular weight of 411.19 g/mol. Its IUPAC name is 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid.

Molecular Properties

Compound Name4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid
PubChem CID90387151
Molecular FormulaC18H12Cl2O7
Molecular Weight411.19 g/mol
Exact Mass410.00
IUPAC Name4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid
SMILESO=C(Cl)Cc1cc(Oc2ccc(C(=O)O)c(CC(=O)Cl)c2)ccc1C(=O)O
InChIInChI=1S/C18H12Cl2O7/c19-15(21)7-9-5-11(1-3-13(9)17(23)24)27-12-2-4-14(18(25)26)10(6-12)8-16(20)22/h1-6H,7-8H2,(H,23,24)(H,25,26)
InChIKeyXQZKWMRXGJYHPL-UHFFFAOYSA-N
XLogP3.49
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.19
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-phenoxybenzoic acid;tungsten
CID 167701074
4-(4-carbamoylphenoxy)-2-(hydroxymethyl)benzoic acid
CID 169219514
2-amino-4-(4-chloro-3-ethylphenoxy)benzoic acid
CID 104501025
4-(4-methoxyphenoxy)-2-methylbenzoic acid
CID 22349454
2-(3-phenoxyphenyl)acetyl chloride
CID 12940116
2-(chloromethyl)terephthalic acid
CID 90704685
4-(3,4-dicarboxyphenoxy)benzene-1,3-dicarboxylic acid
CID 122207296
4-(4-carboxyphenoxy)benzoic acid;2-[(2-carboxyphenyl)methyl]benzoic acid
CID 70360601
4-[4-[2-(4-methoxyphenyl)propan-2-yl]phenoxy]-2-(2-oxopentyl)benzoic acid
CID 169193143
4-(4-carboxy-3-trimethylsilylphenoxy)-2-trimethylsilylbenzoic acid
CID 19914120
4-[[4-(4-carboxyphenoxy)phenyl]methoxy]phthalic acid
CID 141018936
2-(2-aminoethyl)-4-methoxybenzoic acid
CID 83853053

Frequently Asked Questions

What is the IUPAC name of 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid?
The IUPAC name of 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid (CID 90387151) is 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid.
What is the SMILES notation for 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid?
The canonical SMILES for 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid is O=C(Cl)Cc1cc(Oc2ccc(C(=O)O)c(CC(=O)Cl)c2)ccc1C(=O)O.
What is the InChIKey of 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid?
The InChIKey is XQZKWMRXGJYHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2O7/c19-15(21)7-9-5-11(1-3-13(9)17(23)24)27-12-2-4-14(18(25)26)10(6-12)8-16(20)22/h1-6H,7-8H2,(H,23,24)(H,25,26).
What are the key properties of 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid?
4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid has a molecular weight of 411.19 g/mol, XLogP of 3.49, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-carboxy-3-(2-chloro-2-oxoethyl)phenoxy]-2-(2-chloro-2-oxoethyl)benzoic acid is sourced from PubChem (CID 90387151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).