methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate

C19H25IO3 — CID 118296138

IUPACmethyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1cccc(OCC2CC(I)C2)c1)C1CC1
InChIInChI=1S/C19H25IO3/c1-12(19(21)22-2)18(14-6-7-14)15-4-3-5-17(10-15)23-11-13-8-16(20)9-13/h3-5,10,12-14,16,18H,6-9,11H2,1-2H3
InChIKeyFZIJRFYNXMMKCG-UHFFFAOYSA-N
MW428.31 g/mol
LogP4.58
Rot. Bonds7

About methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate

methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate (PubChem CID 118296138) has the molecular formula C19H25IO3 and a molecular weight of 428.31 g/mol. Its IUPAC name is methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
PubChem CID118296138
Molecular FormulaC19H25IO3
Molecular Weight428.31 g/mol
Exact Mass428.08
IUPAC Namemethyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate
SMILESCOC(=O)C(C)C(c1cccc(OCC2CC(I)C2)c1)C1CC1
InChIInChI=1S/C19H25IO3/c1-12(19(21)22-2)18(14-6-7-14)15-4-3-5-17(10-15)23-11-13-8-16(20)9-13/h3-5,10,12-14,16,18H,6-9,11H2,1-2H3
InChIKeyFZIJRFYNXMMKCG-UHFFFAOYSA-N
XLogP4.58
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.31
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3R)-3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoic acid
CID 118296164
methyl (2S,3R)-3-cyclopropyl-3-[3-[[3-(5-fluoro-2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoate
CID 118301846
methyl 3-[3-[1-(azetidin-3-yl)ethoxy]phenyl]-3-cyclopropyl-2-methylpropanoate
CID 123456154
(2S,3R)-3-cyclopropyl-3-[3-[[3-(3-ethoxyphenoxy)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118301917
methyl (2S,3R)-3-cyclopropyl-3-[3-[[(1R,2R)-2-(5-fluoro-2-methoxy-4-pyridinyl)cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 122697537
3-cyclopropyl-2-methyl-3-[3-[[3-(2-propan-2-yloxyphenoxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123199473
(2S,3R)-3-cyclopropyl-3-[3-[[3-(2-methoxy-4-pyridinyl)cyclobutyl]methoxy]phenyl]-2-methylpropanoic acid
CID 118296116
methyl (3R)-3-cyclopropyl-2-methyl-3-phenylpropanoate
CID 146351173
3-cyclopropyl-2-methyl-3-[3-[[3-(1H-pyrazol-5-yloxy)cyclobutyl]methoxy]phenyl]propanoic acid
CID 123445649
3-[3-[[2-(cyclodecapentaenyl)cyclopropyl]methoxy]phenyl]-3-cyclopropyl-2-methylpropanoic acid
CID 123594613
(2S,3R)-3-cyclopropyl-2-methyl-3-[3-[[(1S,2S)-2-(3-methylphenyl)cyclopropyl]methoxy]phenyl]propanoic acid
CID 122694590
methyl (2S,3R)-3-hydroxy-3-[3-[[2-[(3-methoxyphenyl)methyl]cyclopropyl]methoxy]phenyl]-2-methylpropanoate
CID 163626619

Frequently Asked Questions

What is the IUPAC name of methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate?
The IUPAC name of methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate (CID 118296138) is methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate.
What is the SMILES notation for methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate?
The canonical SMILES for methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate is COC(=O)C(C)C(c1cccc(OCC2CC(I)C2)c1)C1CC1.
What is the InChIKey of methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate?
The InChIKey is FZIJRFYNXMMKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25IO3/c1-12(19(21)22-2)18(14-6-7-14)15-4-3-5-17(10-15)23-11-13-8-16(20)9-13/h3-5,10,12-14,16,18H,6-9,11H2,1-2H3.
What are the key properties of methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate?
methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate has a molecular weight of 428.31 g/mol, XLogP of 4.58, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-cyclopropyl-3-[3-[(3-iodocyclobutyl)methoxy]phenyl]-2-methylpropanoate is sourced from PubChem (CID 118296138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).