(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate

C18H12BrIO2 — CID 23011125

IUPAC(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I
InChIInChI=1S/C18H12BrIO2/c1-11-6-7-13(10-15(11)20)18(21)22-16-9-8-12-4-2-3-5-14(12)17(16)19/h2-10H,1H3
InChIKeyLOGIQECXCKJKJA-UHFFFAOYSA-N
MW467.10 g/mol
LogP5.73
Rot. Bonds2

About (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate

(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate (PubChem CID 23011125) has the molecular formula C18H12BrIO2 and a molecular weight of 467.10 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
PubChem CID23011125
Molecular FormulaC18H12BrIO2
Molecular Weight467.10 g/mol
Exact Mass465.91
IUPAC Name(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I
InChIInChI=1S/C18H12BrIO2/c1-11-6-7-13(10-15(11)20)18(21)22-16-9-8-12-4-2-3-5-14(12)17(16)19/h2-10H,1H3
InChIKeyLOGIQECXCKJKJA-UHFFFAOYSA-N
XLogP5.73
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.10
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
CID 5262002
[2-(propanoylamino)phenyl] 3-iodo-4-methylbenzoate
CID 4954849
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
CID 23732375
dinaphthalen-1-yl 2-methylbenzene-1,4-dicarboxylate
CID 139985706
(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
CID 2725721
[1-[[2-(4-methyl-3-nitrobenzoyl)oxynaphthalen-1-yl]methyl]naphthalen-2-yl] 4-methyl-3-nitrobenzoate
CID 3092073
(1-bromonaphthalen-2-yl) N-propan-2-ylcarbamate
CID 70693146
(4-propan-2-ylphenyl) 3-iodo-4-methylbenzoate
CID 4636381
[4-[4-[1-[2-[4-[4-(4-ethylbenzoyl)oxybenzoyl]oxybenzoyl]oxynaphthalen-1-yl]naphthalen-2-yl]oxycarbonylphenoxy]carbonylphenyl] 4-ethylbenzoate;[1-[2-[6-(4-ethylbenzoyl)oxynaphthalene-2-carbonyl]oxynaphthalen-1-yl]naphthalen-2-yl] 6-(4-ethylbenzoyl)oxynaphthalene-2-carboxylate
CID 157381645

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate?
The IUPAC name of (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate (CID 23011125) is (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I.
What is the InChIKey of (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate?
The InChIKey is LOGIQECXCKJKJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrIO2/c1-11-6-7-13(10-15(11)20)18(21)22-16-9-8-12-4-2-3-5-14(12)17(16)19/h2-10H,1H3.
What are the key properties of (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate?
(1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate has a molecular weight of 467.10 g/mol, XLogP of 5.73, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 3-iodo-4-methylbenzoate is sourced from PubChem (CID 23011125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).