1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one

C23H27IO2 — CID 122626678

IUPAC1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(I)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C23H27IO2/c1-3-16-8-13-23(20(14-16)18-9-10-18)26-15-21-17(6-5-7-22(21)24)11-12-19(25)4-2/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3
InChIKeyZVILTUUTMMYRGP-UHFFFAOYSA-N
MW462.37 g/mol
LogP6.22
Rot. Bonds9

About 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one

1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one (PubChem CID 122626678) has the molecular formula C23H27IO2 and a molecular weight of 462.37 g/mol. Its IUPAC name is 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one.

Molecular Properties

Compound Name1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one
PubChem CID122626678
Molecular FormulaC23H27IO2
Molecular Weight462.37 g/mol
Exact Mass462.11
IUPAC Name1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(I)c1COc1ccc(CC)cc1C1CC1
InChIInChI=1S/C23H27IO2/c1-3-16-8-13-23(20(14-16)18-9-10-18)26-15-21-17(6-5-7-22(21)24)11-12-19(25)4-2/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3
InChIKeyZVILTUUTMMYRGP-UHFFFAOYSA-N
XLogP6.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.37
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649048
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl] methyl carbonate
CID 122649022
[3-chloro-2-[(2-cyclopropyl-4-ethylphenoxy)methyl]phenyl] propanoate
CID 122649036
[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-methylsulfanylphenyl] propanoate
CID 122626838
[2-[(2-cyclopropyl-4-ethyl-5-methylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122649884
2-[2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]-3-iodophenyl]-N-methylacetamide
CID 126588283
2-[3-cyclopropyl-2-[[4-ethyl-2-(trifluoromethyl)phenoxy]methyl]phenyl]-N-methylacetamide
CID 126588286
S-[3-cyclopropyl-2-[(4-ethyl-2-methylphenoxy)methyl]phenyl] propanethioate
CID 122626928
[2-[(4-ethyl-2-fluorophenoxy)methyl]-3-iodophenyl] propanoate
CID 122626819
[2-[(2-bromo-4-ethylphenoxy)methyl]-3-iodophenyl] propanoate
CID 122650013
N-[2-cyclopropyl-6-[(4-ethyl-2-methylphenoxy)methyl]phenyl]-N-hydroxypropanamide
CID 126589180
[2-[(2-cyclopropyl-4-methylphenoxy)methyl]-3-(hydroxymethyl)phenyl] propanoate
CID 122645867

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one?
The IUPAC name of 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one (CID 122626678) is 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one.
What is the SMILES notation for 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one?
The canonical SMILES for 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one is CCC(=O)CCc1cccc(I)c1COc1ccc(CC)cc1C1CC1.
What is the InChIKey of 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one?
The InChIKey is ZVILTUUTMMYRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27IO2/c1-3-16-8-13-23(20(14-16)18-9-10-18)26-15-21-17(6-5-7-22(21)24)11-12-19(25)4-2/h5-8,13-14,18H,3-4,9-12,15H2,1-2H3.
What are the key properties of 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one?
1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one has a molecular weight of 462.37 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-cyclopropyl-4-ethylphenoxy)methyl]-3-iodophenyl]pentan-3-one is sourced from PubChem (CID 122626678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).