[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate

C14H17IO3 — CID 174701457

IUPAC[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate
SMILESCCC(=O)OC1CC(c2ccc(OC)c(I)c2)C1
InChIInChI=1S/C14H17IO3/c1-3-14(16)18-11-6-10(7-11)9-4-5-13(17-2)12(15)8-9/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyPKUZKYVPGKKFGX-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.50
Rot. Bonds4

About [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate

[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate (PubChem CID 174701457) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate.

Molecular Properties

Compound Name[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate
PubChem CID174701457
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Name[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate
SMILESCCC(=O)OC1CC(c2ccc(OC)c(I)c2)C1
InChIInChI=1S/C14H17IO3/c1-3-14(16)18-11-6-10(7-11)9-4-5-13(17-2)12(15)8-9/h4-5,8,10-11H,3,6-7H2,1-2H3
InChIKeyPKUZKYVPGKKFGX-UHFFFAOYSA-N
XLogP3.50
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.50
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

(4-iodo-2-methoxyphenyl) propanoate
CID 129282160
2-(3-iodo-4-methoxyphenyl)acetic acid
CID 13353983
methyl (1R,2S,3S,5S)-3-(3-iodo-4-methoxyphenyl)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate;hydrochloride
CID 25178360
[(1R,2R)-2-methoxycyclopentyl] 2-(3,4-dimethoxyphenyl)acetate
CID 96523533
2-[3-(3,4-dimethoxyphenyl)cyclopentyl]acetic acid
CID 82303682
N-[3-(3-fluoro-4-methoxyphenyl)cyclobutyl]oxirane-2-carboxamide
CID 154879757
[2-methoxy-5-[(1R,3R)-3-methoxycarbonylcyclopentyl]phenyl]boronic acid
CID 123306684
N-(butan-2-ylideneamino)-3-iodo-4-methoxybenzamide
CID 932230
2-[2-methoxy-5-(oxan-4-yl)phenyl]acetic acid
CID 117379181
methyl 3-(4-bromo-3-methoxyphenyl)cyclobutane-1-carboxylate
CID 58122364
2-iodo-4-[(3-iodo-4-methoxyphenyl)methyl]-1-methoxybenzene
CID 139881431
2-amino-1-[2-methoxy-5-(thian-4-yl)phenyl]ethanone
CID 117417969

Frequently Asked Questions

What is the IUPAC name of [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate?
The IUPAC name of [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate (CID 174701457) is [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate.
What is the SMILES notation for [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate?
The canonical SMILES for [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate is CCC(=O)OC1CC(c2ccc(OC)c(I)c2)C1.
What is the InChIKey of [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate?
The InChIKey is PKUZKYVPGKKFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-3-14(16)18-11-6-10(7-11)9-4-5-13(17-2)12(15)8-9/h4-5,8,10-11H,3,6-7H2,1-2H3.
What are the key properties of [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate?
[3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate has a molecular weight of 360.19 g/mol, XLogP of 3.50, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-iodo-4-methoxyphenyl)cyclobutyl] propanoate is sourced from PubChem (CID 174701457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).