benzyl 2-iodo-5-methoxybenzoate

C15H13IO3 — CID 172646545

IUPACbenzyl 2-iodo-5-methoxybenzoate
SMILESCOc1ccc(I)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H13IO3/c1-18-12-7-8-14(16)13(9-12)15(17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyHKUKNXHLCUDEFI-UHFFFAOYSA-N
MW368.17 g/mol
LogP3.66
Rot. Bonds4

About benzyl 2-iodo-5-methoxybenzoate

benzyl 2-iodo-5-methoxybenzoate (PubChem CID 172646545) has the molecular formula C15H13IO3 and a molecular weight of 368.17 g/mol. Its IUPAC name is benzyl 2-iodo-5-methoxybenzoate.

Molecular Properties

Compound Namebenzyl 2-iodo-5-methoxybenzoate
PubChem CID172646545
Molecular FormulaC15H13IO3
Molecular Weight368.17 g/mol
Exact Mass367.99
IUPAC Namebenzyl 2-iodo-5-methoxybenzoate
SMILESCOc1ccc(I)c(C(=O)OCc2ccccc2)c1
InChIInChI=1S/C15H13IO3/c1-18-12-7-8-14(16)13(9-12)15(17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyHKUKNXHLCUDEFI-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.17
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 6-methoxy-2-methylquinoline-4-carboxylate
CID 164676582
(4-phenylphenyl)methyl 2-fluoro-4-methoxybenzoate
CID 7490992
benzyl 4-iodonaphthalene-1-carboxylate
CID 138644772
(4-methoxyphenyl)methyl 3-methoxynaphthalene-2-carboxylate
CID 16578220
(4-bromophenyl)methyl 2,5-dimethoxybenzoate
CID 43024000
(4-fluorophenyl)methyl 2-amino-5-methoxybenzoate
CID 61321680
(3-methoxyphenyl)methyl 2-fluorobenzoate
CID 57332820
benzyl 4-methoxy-2-piperidin-4-yloxybenzoate
CID 71586561
4-(3-carboxy-4-phenylmethoxycarbonylphenoxy)-2-phenylmethoxycarbonylbenzoic acid
CID 58500806
benzyl 2-ethoxy-4-iodobenzoate
CID 154376302
benzyl 2-hydroxy-5-iodobenzoate
CID 10760569

Frequently Asked Questions

What is the IUPAC name of benzyl 2-iodo-5-methoxybenzoate?
The IUPAC name of benzyl 2-iodo-5-methoxybenzoate (CID 172646545) is benzyl 2-iodo-5-methoxybenzoate.
What is the SMILES notation for benzyl 2-iodo-5-methoxybenzoate?
The canonical SMILES for benzyl 2-iodo-5-methoxybenzoate is COc1ccc(I)c(C(=O)OCc2ccccc2)c1.
What is the InChIKey of benzyl 2-iodo-5-methoxybenzoate?
The InChIKey is HKUKNXHLCUDEFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13IO3/c1-18-12-7-8-14(16)13(9-12)15(17)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of benzyl 2-iodo-5-methoxybenzoate?
benzyl 2-iodo-5-methoxybenzoate has a molecular weight of 368.17 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-iodo-5-methoxybenzoate is sourced from PubChem (CID 172646545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).