(4-bromophenyl) 3-iodo-4-methoxybenzoate

C14H10BrIO3 — CID 23010921

IUPAC(4-bromophenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2)cc1I
InChIInChI=1S/C14H10BrIO3/c1-18-13-7-2-9(8-12(13)16)14(17)19-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyGSWZWAPJZYAYAE-UHFFFAOYSA-N
MW433.04 g/mol
LogP4.28
Rot. Bonds3

About (4-bromophenyl) 3-iodo-4-methoxybenzoate

(4-bromophenyl) 3-iodo-4-methoxybenzoate (PubChem CID 23010921) has the molecular formula C14H10BrIO3 and a molecular weight of 433.04 g/mol. Its IUPAC name is (4-bromophenyl) 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name(4-bromophenyl) 3-iodo-4-methoxybenzoate
PubChem CID23010921
Molecular FormulaC14H10BrIO3
Molecular Weight433.04 g/mol
Exact Mass431.89
IUPAC Name(4-bromophenyl) 3-iodo-4-methoxybenzoate
SMILESCOc1ccc(C(=O)Oc2ccc(Br)cc2)cc1I
InChIInChI=1S/C14H10BrIO3/c1-18-13-7-2-9(8-12(13)16)14(17)19-11-5-3-10(15)4-6-11/h2-8H,1H3
InChIKeyGSWZWAPJZYAYAE-UHFFFAOYSA-N
XLogP4.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.04
LogP ≤ 54.28
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

(4-nitrophenyl) 3-iodo-4-methoxybenzoate
CID 23010931
[4-(2-methylpropoxycarbonyl)phenyl] 3-iodo-4-methoxybenzoate
CID 17149572
(4-chloro-3-methylphenyl) 3-iodo-4-methoxybenzoate
CID 5153696
(1-bromonaphthalen-2-yl) 3-iodo-4-methoxybenzoate
CID 23010939
bis(4-iodophenyl) 4-methoxybenzene-1,3-dicarboxylate
CID 71516815
(4-hydroxyphenyl) 3-bromo-4-methoxybenzoate
CID 122385852
(4-hexylphenyl) 4-(4-bromobenzoyl)oxy-3-methoxybenzoate
CID 71410804
[4-(4-methoxybenzoyl)oxyphenyl] 3,4-dimethoxybenzoate
CID 144750223
(4-methylphenyl) 4-methoxy-3-methylbenzoate
CID 145312740
(4-bromophenyl) 2,4-dimethoxybenzoate
CID 47098117
(4-acetyl-2-methoxyphenyl) 4-bromobenzoate
CID 7658775
[4-(4-hydroperoxybenzoyl)oxy-2-iodophenyl] 4-methoxybenzoate
CID 163479715

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl) 3-iodo-4-methoxybenzoate?
The IUPAC name of (4-bromophenyl) 3-iodo-4-methoxybenzoate (CID 23010921) is (4-bromophenyl) 3-iodo-4-methoxybenzoate.
What is the SMILES notation for (4-bromophenyl) 3-iodo-4-methoxybenzoate?
The canonical SMILES for (4-bromophenyl) 3-iodo-4-methoxybenzoate is COc1ccc(C(=O)Oc2ccc(Br)cc2)cc1I.
What is the InChIKey of (4-bromophenyl) 3-iodo-4-methoxybenzoate?
The InChIKey is GSWZWAPJZYAYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrIO3/c1-18-13-7-2-9(8-12(13)16)14(17)19-11-5-3-10(15)4-6-11/h2-8H,1H3.
What are the key properties of (4-bromophenyl) 3-iodo-4-methoxybenzoate?
(4-bromophenyl) 3-iodo-4-methoxybenzoate has a molecular weight of 433.04 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl) 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 23010921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).