8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid

C18H9Br3O4 — CID 162117011

IUPAC8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Oc3c(Br)cc(Br)cc3Br)c12
InChIInChI=1S/C18H9Br3O4/c19-10-7-13(20)16(14(21)8-10)25-18(24)12-6-2-4-9-3-1-5-11(15(9)12)17(22)23/h1-8H,(H,22,23)
InChIKeyWFYDEWWEHKPKCE-UHFFFAOYSA-N
MW528.98 g/mol
LogP6.04
Rot. Bonds3

About 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid

8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid (PubChem CID 162117011) has the molecular formula C18H9Br3O4 and a molecular weight of 528.98 g/mol. Its IUPAC name is 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid.

Molecular Properties

Compound Name8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
PubChem CID162117011
Molecular FormulaC18H9Br3O4
Molecular Weight528.98 g/mol
Exact Mass525.81
IUPAC Name8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid
SMILESO=C(O)c1cccc2cccc(C(=O)Oc3c(Br)cc(Br)cc3Br)c12
InChIInChI=1S/C18H9Br3O4/c19-10-7-13(20)16(14(21)8-10)25-18(24)12-6-2-4-9-3-1-5-11(15(9)12)17(22)23/h1-8H,(H,22,23)
InChIKeyWFYDEWWEHKPKCE-UHFFFAOYSA-N
XLogP6.04
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.98
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2,4,6-tribromophenyl) naphthalene-1-carboxylate
CID 4586991
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001
naphthalene-1,8-dicarboxylic acid;silver
CID 91865760
5,7-dibromonaphthalene-1-carboxylic acid
CID 15169765
(2,4,6-tribromophenyl) benzoate
CID 13070430
sodium;hydride;naphthalene-1,8-dicarboxylic acid
CID 175149963
2-[3-[3,5-bis[(2,4-dibromo-6-carboxyphenoxy)carbonyl]phenyl]-5-(2,4-dibromo-6-carboxyphenoxy)carbonylbenzoyl]oxy-3,5-dibromobenzoic acid
CID 23252278
3,5-dibromo-2-methoxybenzoic acid
CID 643392
(2,4,6-tribromophenyl) 3,5-dibromobenzoate
CID 19911714
2-(naphthalene-1-carbonyloxy)benzoic acid
CID 54147008
3-benzoyloxynaphthalene-1,8-dicarboxylic acid
CID 142730632
3,5-dibromo-2-(2,2,2-trifluoroacetyl)oxybenzoic acid
CID 154611991

Frequently Asked Questions

What is the IUPAC name of 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid?
The IUPAC name of 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid (CID 162117011) is 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid.
What is the SMILES notation for 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid?
The canonical SMILES for 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid is O=C(O)c1cccc2cccc(C(=O)Oc3c(Br)cc(Br)cc3Br)c12.
What is the InChIKey of 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid?
The InChIKey is WFYDEWWEHKPKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Br3O4/c19-10-7-13(20)16(14(21)8-10)25-18(24)12-6-2-4-9-3-1-5-11(15(9)12)17(22)23/h1-8H,(H,22,23).
What are the key properties of 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid?
8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid has a molecular weight of 528.98 g/mol, XLogP of 6.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,6-tribromophenoxy)carbonylnaphthalene-1-carboxylic acid is sourced from PubChem (CID 162117011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).