(4-hydroxynaphthalen-1-yl) 2-bromobenzoate

C17H11BrO3 — CID 44603623

IUPAC(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
SMILESO=C(Oc1ccc(O)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C17H11BrO3/c18-14-8-4-3-7-13(14)17(20)21-16-10-9-15(19)11-5-1-2-6-12(11)16/h1-10,19H
InChIKeySYXYJFCJNBVQOC-UHFFFAOYSA-N
MW343.18 g/mol
LogP4.53
Rot. Bonds2

About (4-hydroxynaphthalen-1-yl) 2-bromobenzoate

(4-hydroxynaphthalen-1-yl) 2-bromobenzoate (PubChem CID 44603623) has the molecular formula C17H11BrO3 and a molecular weight of 343.18 g/mol. Its IUPAC name is (4-hydroxynaphthalen-1-yl) 2-bromobenzoate.

Molecular Properties

Compound Name(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
PubChem CID44603623
Molecular FormulaC17H11BrO3
Molecular Weight343.18 g/mol
Exact Mass341.99
IUPAC Name(4-hydroxynaphthalen-1-yl) 2-bromobenzoate
SMILESO=C(Oc1ccc(O)c2ccccc12)c1ccccc1Br
InChIInChI=1S/C17H11BrO3/c18-14-8-4-3-7-13(14)17(20)21-16-10-9-15(19)11-5-1-2-6-12(11)16/h1-10,19H
InChIKeySYXYJFCJNBVQOC-UHFFFAOYSA-N
XLogP4.53
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.18
LogP ≤ 54.53
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

(4-bromo-2-propan-2-ylphenyl) 2-bromobenzoate
CID 17188126
(5-hydroxynaphthalen-1-yl) benzoate
CID 646429
naphthalen-1-yl 2-hydroxybenzoate
CID 504536
(1-methyl-2-oxoquinolin-4-yl) 2-bromobenzoate
CID 10808284
phenyl 5-hydroxynaphthalene-1-carboxylate
CID 19766520
[5-(2-methoxybenzoyl)oxynaphthalen-1-yl] 2-methoxybenzoate
CID 11841339
dinaphthalen-1-yl benzene-1,2-dicarboxylate
CID 14047654
(4-iodophenyl) 2-bromobenzoate
CID 7924344
4-bromonaphthalen-1-ol
CID 575609
(4-chloronaphthalen-1-yl) 2-iodobenzoate
CID 7919991
(4-hydroxynaphthalen-1-yl) 2-iodobutanoate
CID 126723618
(5-hydroxynaphthalen-1-yl) 4-chlorobenzoate
CID 7313966

Frequently Asked Questions

What is the IUPAC name of (4-hydroxynaphthalen-1-yl) 2-bromobenzoate?
The IUPAC name of (4-hydroxynaphthalen-1-yl) 2-bromobenzoate (CID 44603623) is (4-hydroxynaphthalen-1-yl) 2-bromobenzoate.
What is the SMILES notation for (4-hydroxynaphthalen-1-yl) 2-bromobenzoate?
The canonical SMILES for (4-hydroxynaphthalen-1-yl) 2-bromobenzoate is O=C(Oc1ccc(O)c2ccccc12)c1ccccc1Br.
What is the InChIKey of (4-hydroxynaphthalen-1-yl) 2-bromobenzoate?
The InChIKey is SYXYJFCJNBVQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11BrO3/c18-14-8-4-3-7-13(14)17(20)21-16-10-9-15(19)11-5-1-2-6-12(11)16/h1-10,19H.
What are the key properties of (4-hydroxynaphthalen-1-yl) 2-bromobenzoate?
(4-hydroxynaphthalen-1-yl) 2-bromobenzoate has a molecular weight of 343.18 g/mol, XLogP of 4.53, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxynaphthalen-1-yl) 2-bromobenzoate is sourced from PubChem (CID 44603623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).