methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate

C13H15IO3 — CID 90423123

IUPACmethyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate
SMILESCCOc1cc(C(=O)OC)cc(C2CC2)c1I
InChIInChI=1S/C13H15IO3/c1-3-17-11-7-9(13(15)16-2)6-10(12(11)14)8-4-5-8/h6-8H,3-5H2,1-2H3
InChIKeyXICROKNSZDMVEJ-UHFFFAOYSA-N
MW346.16 g/mol
LogP3.35
Rot. Bonds4

About methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate

methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate (PubChem CID 90423123) has the molecular formula C13H15IO3 and a molecular weight of 346.16 g/mol. Its IUPAC name is methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate
PubChem CID90423123
Molecular FormulaC13H15IO3
Molecular Weight346.16 g/mol
Exact Mass346.01
IUPAC Namemethyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate
SMILESCCOc1cc(C(=O)OC)cc(C2CC2)c1I
InChIInChI=1S/C13H15IO3/c1-3-17-11-7-9(13(15)16-2)6-10(12(11)14)8-4-5-8/h6-8H,3-5H2,1-2H3
InChIKeyXICROKNSZDMVEJ-UHFFFAOYSA-N
XLogP3.35
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.16
LogP ≤ 53.35
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 3-ethoxy-4-hydroxy-5-iodobenzoate
CID 90422929
methyl 3-ethoxy-5-hydroxy-4-methoxybenzoate
CID 177233535
3-cyclopropyl-4-iodo-5-(2-methoxyethoxy)benzaldehyde
CID 90423668
methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 83953268
methyl 5-bromo-4-cyclopropyl-2-ethoxybenzoate;methyl 4-cyclopropyl-2-ethoxybenzoate
CID 158143145
methyl 3-amino-5-ethoxybenzoate
CID 45089063
methyl 4-(diethylamino)-3-ethoxybenzoate
CID 168966387
ethyl 2-cyclopropyl-5-ethoxy-4-fluorobenzoate
CID 90422988
methyl 3-cyano-5-cyclopropyl-4-methoxybenzoate;methyl 3-cyano-4-hydroxy-5-iodobenzoate
CID 161230734
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate
CID 162393023
4-cyclohexyl-3-ethoxybenzoic acid
CID 163304407
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate?
The IUPAC name of methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate (CID 90423123) is methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate.
What is the SMILES notation for methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate?
The canonical SMILES for methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate is CCOc1cc(C(=O)OC)cc(C2CC2)c1I.
What is the InChIKey of methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate?
The InChIKey is XICROKNSZDMVEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15IO3/c1-3-17-11-7-9(13(15)16-2)6-10(12(11)14)8-4-5-8/h6-8H,3-5H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate?
methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate has a molecular weight of 346.16 g/mol, XLogP of 3.35, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-5-ethoxy-4-iodobenzoate is sourced from PubChem (CID 90423123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).