methyl 3-(cyclohexylmethoxy)-4-iodobenzoate

C15H19IO3 — CID 162393023

IUPACmethyl 3-(cyclohexylmethoxy)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(OCC2CCCCC2)c1
InChIInChI=1S/C15H19IO3/c1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3
InChIKeyUXTFVHVPRRFIBY-UHFFFAOYSA-N
MW374.22 g/mol
LogP4.04
Rot. Bonds4

About methyl 3-(cyclohexylmethoxy)-4-iodobenzoate

methyl 3-(cyclohexylmethoxy)-4-iodobenzoate (PubChem CID 162393023) has the molecular formula C15H19IO3 and a molecular weight of 374.22 g/mol. Its IUPAC name is methyl 3-(cyclohexylmethoxy)-4-iodobenzoate.

Molecular Properties

Compound Namemethyl 3-(cyclohexylmethoxy)-4-iodobenzoate
PubChem CID162393023
Molecular FormulaC15H19IO3
Molecular Weight374.22 g/mol
Exact Mass374.04
IUPAC Namemethyl 3-(cyclohexylmethoxy)-4-iodobenzoate
SMILESCOC(=O)c1ccc(I)c(OCC2CCCCC2)c1
InChIInChI=1S/C15H19IO3/c1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3
InChIKeyUXTFVHVPRRFIBY-UHFFFAOYSA-N
XLogP4.04
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.22
LogP ≤ 54.04
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-amino-4-(cyclobutylmethoxy)benzoate
CID 65459005
methyl 3-(cyclopropylmethoxy)-4-ethylbenzoate
CID 123922954
3-(cyclohexylmethoxy)-4-methylbenzohydrazide
CID 163359298
methyl 4-acetamido-2-(cyclohexylmethoxy)benzoate
CID 141315431
methyl 2-(cyclopropylmethoxy)-5-iodobenzoate
CID 59193408
methyl 4-amino-3-(2-cyclopentylethoxy)benzoate
CID 114191521
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
N-cyclopentyl-4-iodo-3-methoxybenzamide
CID 155908716
4-amino-3-(cycloheptylmethoxy)benzamide
CID 114247963
4-amino-3-(cyclohexylmethoxy)-N-ethylbenzamide
CID 63358647
methyl 3-methoxy-4-(oxolan-3-ylmethoxy)benzoate
CID 117053362
cyclohexylmethyl 4-acetyloxy-3-methoxybenzoate
CID 75430384

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexylmethoxy)-4-iodobenzoate?
The IUPAC name of methyl 3-(cyclohexylmethoxy)-4-iodobenzoate (CID 162393023) is methyl 3-(cyclohexylmethoxy)-4-iodobenzoate.
What is the SMILES notation for methyl 3-(cyclohexylmethoxy)-4-iodobenzoate?
The canonical SMILES for methyl 3-(cyclohexylmethoxy)-4-iodobenzoate is COC(=O)c1ccc(I)c(OCC2CCCCC2)c1.
What is the InChIKey of methyl 3-(cyclohexylmethoxy)-4-iodobenzoate?
The InChIKey is UXTFVHVPRRFIBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IO3/c1-18-15(17)12-7-8-13(16)14(9-12)19-10-11-5-3-2-4-6-11/h7-9,11H,2-6,10H2,1H3.
What are the key properties of methyl 3-(cyclohexylmethoxy)-4-iodobenzoate?
methyl 3-(cyclohexylmethoxy)-4-iodobenzoate has a molecular weight of 374.22 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexylmethoxy)-4-iodobenzoate is sourced from PubChem (CID 162393023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).