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

C18H12BrIO3 — CID 23010939

IUPAC(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I
InChIInChI=1S/C18H12BrIO3/c1-22-15-8-7-12(10-14(15)20)18(21)23-16-9-6-11-4-2-3-5-13(11)17(16)19/h2-10H,1H3
InChIKeyLHTLMNZWIKXDJS-UHFFFAOYSA-N
MW483.10 g/mol
LogP5.43
Rot. Bonds3

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

(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate (PubChem CID 23010939) has the molecular formula C18H12BrIO3 and a molecular weight of 483.10 g/mol. Its IUPAC name is (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
PubChem CID23010939
Molecular FormulaC18H12BrIO3
Molecular Weight483.10 g/mol
Exact Mass481.90
IUPAC Name(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I
InChIInChI=1S/C18H12BrIO3/c1-22-15-8-7-12(10-14(15)20)18(21)23-16-9-6-11-4-2-3-5-13(11)17(16)19/h2-10H,1H3
InChIKeyLHTLMNZWIKXDJS-UHFFFAOYSA-N
XLogP5.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.10
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methylbenzoate
CID 23011125
(1-bromonaphthalen-2-yl) 3-bromo-4-propan-2-yloxybenzoate
CID 23012982
(4-bromophenyl) 3-iodo-4-methoxybenzoate
CID 23010921
(1-bromonaphthalen-2-yl) 3-ethoxybenzoate
CID 23012410
(1-bromonaphthalen-2-yl) 2,3-diphenylquinoxaline-6-carboxylate
CID 5262002
(1-bromonaphthalen-2-yl) 2-(2-methoxyphenoxy)acetate
CID 7918561
(1-bromonaphthalen-2-yl) 4-(5-propyl-2-pyridinyl)benzoate
CID 23732375
[4-bromo-2-[(E)-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 51060313
(1-iodonaphthalen-2-yl) 3,4-dichlorobenzoate
CID 2725721
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[4-[[[2-(1-bromonaphthalen-2-yl)oxyacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 4197800

Frequently Asked Questions

What is the IUPAC name of (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate?
The IUPAC name of (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate (CID 23010939) is (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate.
What is the SMILES notation for (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate?
The canonical SMILES for (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc3ccccc3c2Br)cc1I.
What is the InChIKey of (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate?
The InChIKey is LHTLMNZWIKXDJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrIO3/c1-22-15-8-7-12(10-14(15)20)18(21)23-16-9-6-11-4-2-3-5-13(11)17(16)19/h2-10H,1H3.
What are the key properties of (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate?
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate has a molecular weight of 483.10 g/mol, XLogP of 5.43, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 23010939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).