methyl 5-iodo-2-propoxybenzoate

C11H13IO3 — CID 69136629

IUPACmethyl 5-iodo-2-propoxybenzoate
SMILESCCCOc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C11H13IO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h4-5,7H,3,6H2,1-2H3
InChIKeyGQWPATXQXRMQDD-UHFFFAOYSA-N
MW320.13 g/mol
LogP2.87
Rot. Bonds4

About methyl 5-iodo-2-propoxybenzoate

methyl 5-iodo-2-propoxybenzoate (PubChem CID 69136629) has the molecular formula C11H13IO3 and a molecular weight of 320.13 g/mol. Its IUPAC name is methyl 5-iodo-2-propoxybenzoate.

Molecular Properties

Compound Namemethyl 5-iodo-2-propoxybenzoate
PubChem CID69136629
Molecular FormulaC11H13IO3
Molecular Weight320.13 g/mol
Exact Mass319.99
IUPAC Namemethyl 5-iodo-2-propoxybenzoate
SMILESCCCOc1ccc(I)cc1C(=O)OC
InChIInChI=1S/C11H13IO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h4-5,7H,3,6H2,1-2H3
InChIKeyGQWPATXQXRMQDD-UHFFFAOYSA-N
XLogP2.87
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.13
LogP ≤ 52.87
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

methyl 2-(3-bromopropoxy)-5-iodobenzoate
CID 89053252
5-iodo-2-propoxybenzoic acid
CID 10804556
methyl 5-methylsulfonyl-2-propoxybenzoate
CID 23503135
cyclopropyl-(5-iodo-2-propoxyphenyl)methanone
CID 82267286
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
methyl 2-[(4-fluorophenyl)methoxy]-5-iodobenzoate
CID 67106887
5-iodo-2-pentoxybenzoic acid
CID 82996012
methyl 3-acetyl-4-propoxybenzoate
CID 18404776
methyl 2-[(3,4-difluorophenyl)methoxy]-5-iodobenzoate
CID 72698508
methyl 5-bromo-2,4-dipropoxybenzoate
CID 82550686
methyl 5-amino-2-heptoxybenzoate
CID 61306699
methyl 5-acetyl-2-pentoxybenzoate
CID 121004853

Frequently Asked Questions

What is the IUPAC name of methyl 5-iodo-2-propoxybenzoate?
The IUPAC name of methyl 5-iodo-2-propoxybenzoate (CID 69136629) is methyl 5-iodo-2-propoxybenzoate.
What is the SMILES notation for methyl 5-iodo-2-propoxybenzoate?
The canonical SMILES for methyl 5-iodo-2-propoxybenzoate is CCCOc1ccc(I)cc1C(=O)OC.
What is the InChIKey of methyl 5-iodo-2-propoxybenzoate?
The InChIKey is GQWPATXQXRMQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13IO3/c1-3-6-15-10-5-4-8(12)7-9(10)11(13)14-2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of methyl 5-iodo-2-propoxybenzoate?
methyl 5-iodo-2-propoxybenzoate has a molecular weight of 320.13 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-iodo-2-propoxybenzoate is sourced from PubChem (CID 69136629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).