[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate

C18H12Br2O3 — CID 70319531

IUPAC[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate
SMILESO=C(OC(O)c1ccc2c(Br)ccc(Br)c2c1)c1ccccc1
InChIInChI=1S/C18H12Br2O3/c19-15-8-9-16(20)14-10-12(6-7-13(14)15)18(22)23-17(21)11-4-2-1-3-5-11/h1-10,18,22H
InChIKeyYOZZPHZSXQDVIP-UHFFFAOYSA-N
MW436.10 g/mol
LogP5.21
Rot. Bonds3

About [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate

[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate (PubChem CID 70319531) has the molecular formula C18H12Br2O3 and a molecular weight of 436.10 g/mol. Its IUPAC name is [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate.

Molecular Properties

Compound Name[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate
PubChem CID70319531
Molecular FormulaC18H12Br2O3
Molecular Weight436.10 g/mol
Exact Mass433.92
IUPAC Name[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate
SMILESO=C(OC(O)c1ccc2c(Br)ccc(Br)c2c1)c1ccccc1
InChIInChI=1S/C18H12Br2O3/c19-15-8-9-16(20)14-10-12(6-7-13(14)15)18(22)23-17(21)11-4-2-1-3-5-11/h1-10,18,22H
InChIKeyYOZZPHZSXQDVIP-UHFFFAOYSA-N
XLogP5.21
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.10
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-Bromo-2-naphthoic acid
CID 88665
6-Bromophenanthrene-9-carboxylic acid
CID 289464
10-Bromo-9-anthracenecarboxylic acid
CID 4087319
3-bromo-4-[(E)-2-(5,8-diphenylnaphthalen-2-yl)ethenyl]benzoic acid
CID 90681019
5-Bromo-6-pentylnaphthalene-2-carboxylic acid
CID 56654452
Methyl 5-bromo-2-naphthoate
CID 13477022
8-Bromonaphthalene-2-carboxylic acid
CID 14696378
5-Bromonaphthalene-2-carboxylic acid
CID 14960646
4-Bromonaphthalene-2-carboxylic acid
CID 22622353
2-Naphthalenecarboxylic acid, 1-bromo-, methyl ester
CID 10945333
Isopropyl 1-bromo-2-naphthoate
CID 12985025
4-Fluorobenzyl 1-bromo-2-naphthoate
CID 171989973

Frequently Asked Questions

What is the IUPAC name of [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate?
The IUPAC name of [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate (CID 70319531) is [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate.
What is the SMILES notation for [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate?
The canonical SMILES for [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate is O=C(OC(O)c1ccc2c(Br)ccc(Br)c2c1)c1ccccc1.
What is the InChIKey of [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate?
The InChIKey is YOZZPHZSXQDVIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Br2O3/c19-15-8-9-16(20)14-10-12(6-7-13(14)15)18(22)23-17(21)11-4-2-1-3-5-11/h1-10,18,22H.
What are the key properties of [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate?
[(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate has a molecular weight of 436.10 g/mol, XLogP of 5.21, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(5,8-dibromonaphthalen-2-yl)-hydroxymethyl] benzoate is sourced from PubChem (CID 70319531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).