benzyl 2-ethoxy-4-iodobenzoate

C16H15IO3 — CID 154376302

IUPACbenzyl 2-ethoxy-4-iodobenzoate
SMILESCCOc1cc(I)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15IO3/c1-2-19-15-10-13(17)8-9-14(15)16(18)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyBHUDUBIFAMSQHC-UHFFFAOYSA-N
MW382.20 g/mol
LogP4.05
Rot. Bonds5

About benzyl 2-ethoxy-4-iodobenzoate

benzyl 2-ethoxy-4-iodobenzoate (PubChem CID 154376302) has the molecular formula C16H15IO3 and a molecular weight of 382.20 g/mol. Its IUPAC name is benzyl 2-ethoxy-4-iodobenzoate.

Molecular Properties

Compound Namebenzyl 2-ethoxy-4-iodobenzoate
PubChem CID154376302
Molecular FormulaC16H15IO3
Molecular Weight382.20 g/mol
Exact Mass382.01
IUPAC Namebenzyl 2-ethoxy-4-iodobenzoate
SMILESCCOc1cc(I)ccc1C(=O)OCc1ccccc1
InChIInChI=1S/C16H15IO3/c1-2-19-15-10-13(17)8-9-14(15)16(18)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3
InChIKeyBHUDUBIFAMSQHC-UHFFFAOYSA-N
XLogP4.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.20
LogP ≤ 54.05
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-hydroxy-5-iodobenzoate
CID 10760569
1-(2-ethoxy-4-iodophenyl)ethanone
CID 170996658
benzyl 2-bromo-5-iodobenzoate
CID 59166567
benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
ethyl 2-methoxy-4-phenylmethoxybenzoate
CID 162133718
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate
CID 162352690
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
benzyl 2-ethoxypyridine-3-carboxylate
CID 2369615
benzyl 2-iodo-5-methoxybenzoate
CID 172646545
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010

Frequently Asked Questions

What is the IUPAC name of benzyl 2-ethoxy-4-iodobenzoate?
The IUPAC name of benzyl 2-ethoxy-4-iodobenzoate (CID 154376302) is benzyl 2-ethoxy-4-iodobenzoate.
What is the SMILES notation for benzyl 2-ethoxy-4-iodobenzoate?
The canonical SMILES for benzyl 2-ethoxy-4-iodobenzoate is CCOc1cc(I)ccc1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-ethoxy-4-iodobenzoate?
The InChIKey is BHUDUBIFAMSQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IO3/c1-2-19-15-10-13(17)8-9-14(15)16(18)20-11-12-6-4-3-5-7-12/h3-10H,2,11H2,1H3.
What are the key properties of benzyl 2-ethoxy-4-iodobenzoate?
benzyl 2-ethoxy-4-iodobenzoate has a molecular weight of 382.20 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-ethoxy-4-iodobenzoate is sourced from PubChem (CID 154376302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).