1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one

C21H22ClF2IO2 — CID 122626525

IUPAC1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(I)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C21H22ClF2IO2/c1-3-13-10-16(21(23)24)20(11-18(13)22)27-12-17-14(6-5-7-19(17)25)8-9-15(26)4-2/h5-7,10-11,21H,3-4,8-9,12H2,1-2H3
InChIKeyUCAIPMKMMSZHNL-UHFFFAOYSA-N
MW506.76 g/mol
LogP6.94
Rot. Bonds9

About 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one

1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one (PubChem CID 122626525) has the molecular formula C21H22ClF2IO2 and a molecular weight of 506.76 g/mol. Its IUPAC name is 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one.

Molecular Properties

Compound Name1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one
PubChem CID122626525
Molecular FormulaC21H22ClF2IO2
Molecular Weight506.76 g/mol
Exact Mass506.03
IUPAC Name1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one
SMILESCCC(=O)CCc1cccc(I)c1COc1cc(Cl)c(CC)cc1C(F)F
InChIInChI=1S/C21H22ClF2IO2/c1-3-13-10-16(21(23)24)20(11-18(13)22)27-12-17-14(6-5-7-19(17)25)8-9-15(26)4-2/h5-7,10-11,21H,3-4,8-9,12H2,1-2H3
InChIKeyUCAIPMKMMSZHNL-UHFFFAOYSA-N
XLogP6.94
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.76
LogP ≤ 56.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one?
The IUPAC name of 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one (CID 122626525) is 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one.
What is the SMILES notation for 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one?
The canonical SMILES for 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one is CCC(=O)CCc1cccc(I)c1COc1cc(Cl)c(CC)cc1C(F)F.
What is the InChIKey of 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one?
The InChIKey is UCAIPMKMMSZHNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2IO2/c1-3-13-10-16(21(23)24)20(11-18(13)22)27-12-17-14(6-5-7-19(17)25)8-9-15(26)4-2/h5-7,10-11,21H,3-4,8-9,12H2,1-2H3.
What are the key properties of 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one?
1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one has a molecular weight of 506.76 g/mol, XLogP of 6.94, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[5-chloro-2-(difluoromethyl)-4-ethylphenoxy]methyl]-3-iodophenyl]pentan-3-one is sourced from PubChem (CID 122626525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).