7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid

C20H28Cl2O5 — CID 139781072

IUPAC7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid
SMILESCCCCCC(CCCCC(Cl)(Cl)C(=O)O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H28Cl2O5/c1-2-3-4-7-15(8-5-6-13-20(21,22)19(25)26)16-9-11-17(12-10-16)27-14-18(23)24/h9-12,15H,2-8,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyIXRAKPMPRYEBSL-UHFFFAOYSA-N
MW419.35 g/mol
LogP5.63
Rot. Bonds14

About 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid

7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid (PubChem CID 139781072) has the molecular formula C20H28Cl2O5 and a molecular weight of 419.35 g/mol. Its IUPAC name is 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid.

Molecular Properties

Compound Name7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid
PubChem CID139781072
Molecular FormulaC20H28Cl2O5
Molecular Weight419.35 g/mol
Exact Mass418.13
IUPAC Name7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid
SMILESCCCCCC(CCCCC(Cl)(Cl)C(=O)O)c1ccc(OCC(=O)O)cc1
InChIInChI=1S/C20H28Cl2O5/c1-2-3-4-7-15(8-5-6-13-20(21,22)19(25)26)16-9-11-17(12-10-16)27-14-18(23)24/h9-12,15H,2-8,13-14H2,1H3,(H,23,24)(H,25,26)
InChIKeyIXRAKPMPRYEBSL-UHFFFAOYSA-N
XLogP5.63
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.35
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-docosoxyphenoxy)acetic acid
CID 139839551
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
2-[4-(1-oxo-1-piperidin-1-ylhexan-2-yl)phenoxy]acetic acid
CID 67330505
2-(4-octylphenoxy)acetic acid
CID 27145
2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
2-(4-decanoylphenoxy)acetic acid
CID 606645
2-(4-nonanoylphenoxy)acetic acid
CID 139757126
8-(4-hydroxyphenyl)octadecanoic acid
CID 101311385
chloromethane;2-phenoxyacetic acid
CID 157255542
11-phenyloctadecanoic acid
CID 101320092
4-phenyldodecanoic acid
CID 67722235
6-phenyloctadecanoic acid
CID 56981512

Frequently Asked Questions

What is the IUPAC name of 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid?
The IUPAC name of 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid (CID 139781072) is 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid.
What is the SMILES notation for 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid?
The canonical SMILES for 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid is CCCCCC(CCCCC(Cl)(Cl)C(=O)O)c1ccc(OCC(=O)O)cc1.
What is the InChIKey of 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid?
The InChIKey is IXRAKPMPRYEBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28Cl2O5/c1-2-3-4-7-15(8-5-6-13-20(21,22)19(25)26)16-9-11-17(12-10-16)27-14-18(23)24/h9-12,15H,2-8,13-14H2,1H3,(H,23,24)(H,25,26).
What are the key properties of 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid?
7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid has a molecular weight of 419.35 g/mol, XLogP of 5.63, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-(carboxymethoxy)phenyl]-2,2-dichlorododecanoic acid is sourced from PubChem (CID 139781072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).