2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid

C23H20Cl2N2O3 — CID 123845855

IUPAC2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CN(Cc3ccc4ccccc4c3)C(Cl)=C2Cl)cc1
InChIInChI=1S/C23H20Cl2N2O3/c24-22-23(25)27(13-17-5-8-18-3-1-2-4-19(18)11-17)15-26(22)12-16-6-9-20(10-7-16)30-14-21(28)29/h1-11H,12-15H2,(H,28,29)
InChIKeyJVDHFZUHIIBNHF-UHFFFAOYSA-N
MW443.33 g/mol
LogP5.18
Rot. Bonds7

About 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid

2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid (PubChem CID 123845855) has the molecular formula C23H20Cl2N2O3 and a molecular weight of 443.33 g/mol. Its IUPAC name is 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid
PubChem CID123845855
Molecular FormulaC23H20Cl2N2O3
Molecular Weight443.33 g/mol
Exact Mass442.09
IUPAC Name2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(CN2CN(Cc3ccc4ccccc4c3)C(Cl)=C2Cl)cc1
InChIInChI=1S/C23H20Cl2N2O3/c24-22-23(25)27(13-17-5-8-18-3-1-2-4-19(18)11-17)15-26(22)12-16-6-9-20(10-7-16)30-14-21(28)29/h1-11H,12-15H2,(H,28,29)
InChIKeyJVDHFZUHIIBNHF-UHFFFAOYSA-N
XLogP5.18
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.33
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]pentanoic acid
CID 123430379
4,5-dichloro-1-(naphthalen-2-ylmethyl)-3-pentyl-2H-imidazole
CID 123515469
4,5-dichloro-1-(naphthalen-2-ylmethyl)-3-nonyl-2H-imidazole
CID 123999338
naphthalene;2-phenoxyacetic acid
CID 175275275
2-(7-chloronaphthalen-2-yl)oxyacetic acid
CID 154365176
2-[4-[[methyl(naphthalene-2-carbonyl)amino]methyl]phenoxy]acetic acid
CID 138043891
2-[3-methyl-1-(naphthalen-2-ylmethyl)azetidin-3-yl]oxyacetic acid
CID 102659870
2-[6-(bromomethyl)naphthalen-2-yl]oxyacetic acid
CID 69228265
chloromethane;2-phenoxyacetic acid
CID 157255542
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
2-phenoxyacetic acid;titanium
CID 174896747
2-[4-(piperazin-1-ylmethyl)phenoxy]acetic acid
CID 83525519

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid (CID 123845855) is 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid is O=C(O)COc1ccc(CN2CN(Cc3ccc4ccccc4c3)C(Cl)=C2Cl)cc1.
What is the InChIKey of 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid?
The InChIKey is JVDHFZUHIIBNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N2O3/c24-22-23(25)27(13-17-5-8-18-3-1-2-4-19(18)11-17)15-26(22)12-16-6-9-20(10-7-16)30-14-21(28)29/h1-11H,12-15H2,(H,28,29).
What are the key properties of 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid?
2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid has a molecular weight of 443.33 g/mol, XLogP of 5.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,5-dichloro-3-(naphthalen-2-ylmethyl)-2H-imidazol-1-yl]methyl]phenoxy]acetic acid is sourced from PubChem (CID 123845855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).