2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid

C20H14Cl2O5 — CID 19004330

IUPAC2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(OCCOc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C20H14Cl2O5/c21-16-10-14(18(23)20(24)25)11-17(22)19(16)27-8-7-26-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9-11H,7-8H2,(H,24,25)
InChIKeyNWLHIJQOMMDEMD-UHFFFAOYSA-N
MW405.23 g/mol
LogP4.87
Rot. Bonds7

About 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid

2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid (PubChem CID 19004330) has the molecular formula C20H14Cl2O5 and a molecular weight of 405.23 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
PubChem CID19004330
Molecular FormulaC20H14Cl2O5
Molecular Weight405.23 g/mol
Exact Mass404.02
IUPAC Name2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
SMILESO=C(O)C(=O)c1cc(Cl)c(OCCOc2ccc3ccccc3c2)c(Cl)c1
InChIInChI=1S/C20H14Cl2O5/c21-16-10-14(18(23)20(24)25)11-17(22)19(16)27-8-7-26-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9-11H,7-8H2,(H,24,25)
InChIKeyNWLHIJQOMMDEMD-UHFFFAOYSA-N
XLogP4.87
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.23
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid
CID 173336218
2-[2-(2-naphthalen-2-yloxyethoxy)-3-pyridinyl]-2-oxoacetic acid
CID 57094274
2-[4-(3-naphthalen-2-yloxypropylsulfonyl)phenyl]-2-oxoacetic acid
CID 19004516
1-[3,5-difluoro-4-(2-naphthalen-2-yloxyethoxy)phenyl]ethanone
CID 19004540
2-[4-(4-naphthalen-2-ylsulfanylbutoxy)phenyl]-2-oxoacetic acid
CID 19004425
7-naphthalen-2-yloxyheptanoic acid
CID 39371628
2-methylidene-12-naphthalen-2-yloxydodecanoic acid
CID 118914918
(2Z)-2-(carbamoylhydrazinylidene)-2-[4-(2-naphthalen-2-yloxyethoxy)phenyl]acetic acid
CID 19004364
2,2-dimethyl-4-naphthalen-2-yloxybutanoic acid
CID 65248421
2,6-dichloro-4-(2-naphthalen-2-yloxyethoxy)benzonitrile
CID 19004507
3-[2-(2-naphthalen-2-yloxyethoxy)naphthalen-1-yl]prop-2-enoic acid
CID 20993650
2-naphthalen-2-yloxyethyl formate
CID 54350487

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid?
The IUPAC name of 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid (CID 19004330) is 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid?
The canonical SMILES for 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid is O=C(O)C(=O)c1cc(Cl)c(OCCOc2ccc3ccccc3c2)c(Cl)c1.
What is the InChIKey of 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid?
The InChIKey is NWLHIJQOMMDEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14Cl2O5/c21-16-10-14(18(23)20(24)25)11-17(22)19(16)27-8-7-26-15-6-5-12-3-1-2-4-13(12)9-15/h1-6,9-11H,7-8H2,(H,24,25).
What are the key properties of 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid?
2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid has a molecular weight of 405.23 g/mol, XLogP of 4.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-(2-naphthalen-2-yloxyethoxy)phenyl]-2-oxoacetic acid is sourced from PubChem (CID 19004330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).