4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid

C19H13BrO5 — CID 54855272

IUPAC4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
SMILESO=C(COc1ccc2ccccc2c1Br)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H13BrO5/c20-18-15-4-2-1-3-12(15)7-10-16(18)24-11-17(21)25-14-8-5-13(6-9-14)19(22)23/h1-10H,11H2,(H,22,23)
InChIKeyQIOXVUAMFUZQEN-UHFFFAOYSA-N
MW401.21 g/mol
LogP4.28
Rot. Bonds5

About 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid

4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid (PubChem CID 54855272) has the molecular formula C19H13BrO5 and a molecular weight of 401.21 g/mol. Its IUPAC name is 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
PubChem CID54855272
Molecular FormulaC19H13BrO5
Molecular Weight401.21 g/mol
Exact Mass399.99
IUPAC Name4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
SMILESO=C(COc1ccc2ccccc2c1Br)Oc1ccc(C(=O)O)cc1
InChIInChI=1S/C19H13BrO5/c20-18-15-4-2-1-3-12(15)7-10-16(18)24-11-17(21)25-14-8-5-13(6-9-14)19(22)23/h1-10H,11H2,(H,22,23)
InChIKeyQIOXVUAMFUZQEN-UHFFFAOYSA-N
XLogP4.28
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.21
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid
CID 54855036
(4-nitrophenyl) 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4213554
methyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 4779140
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
tert-butyl 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 58522023
(4-methoxyphenyl) 2-(1,6-dibromonaphthalen-2-yl)oxyacetate
CID 3454697
[2-(methylamino)-2-oxoethyl] 2-(1-bromonaphthalen-2-yl)oxyacetate
CID 40627603
3-(1-bromonaphthalen-2-yl)oxybenzoic acid
CID 63944048
[amino-(4-methylphenyl)methylidene]-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxyazanium
CID 2216115
1-(azepan-1-yl)-2-(1-bromonaphthalen-2-yl)oxyethanone
CID 1010742
methyl 3-[2-[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinyl]-3-oxopropanoate
CID 28638196
methyl 3-(1-bromonaphthalen-2-yl)oxy-2,2-dimethylpropanoate
CID 79622787

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid?
The IUPAC name of 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid (CID 54855272) is 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid.
What is the SMILES notation for 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid?
The canonical SMILES for 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid is O=C(COc1ccc2ccccc2c1Br)Oc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid?
The InChIKey is QIOXVUAMFUZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO5/c20-18-15-4-2-1-3-12(15)7-10-16(18)24-11-17(21)25-14-8-5-13(6-9-14)19(22)23/h1-10H,11H2,(H,22,23).
What are the key properties of 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid?
4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid has a molecular weight of 401.21 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-bromonaphthalen-2-yl)oxyacetyl]oxybenzoic acid is sourced from PubChem (CID 54855272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).