(1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid

C25H22Cl2FIO3 — CID 89184944

About (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid

(1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid (PubChem CID 89184944) has the molecular formula C25H22Cl2FIO3 and a molecular weight of 587.26 g/mol. Its IUPAC name is (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid
• PubChem CID: 89184944
• Molecular Formula: C25H22Cl2FIO3
• Molecular Weight: 587.26 g/mol
• Exact Mass: 586.00
• IUPAC Name: (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid
• SMILES: Cc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COC1=CCCC(C[C@@H]2[C@H](I)[C@H]2C(=O)O)=C1
• InChI: InChI=1S/C25H22Cl2FIO3/c1-13-16(22-19(26)6-3-7-20(22)27)8-9-21(28)18(13)12-32-15-5-2-4-14(10-15)11-17-23(24(17)29)25(30)31/h3,5-10,17,23-24H,2,4,11-12H2,1H3,(H,30,31)/t17-,23-,24-/m0/s1
• InChIKey: WYZKFNFFQFEYGO-DPSWKAHMSA-N
• XLogP: 7.75
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.26
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid?

The IUPAC name of (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid (CID 89184944) is (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid.

What is the SMILES notation for (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid?

The canonical SMILES for (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid is Cc1c(-c2c(Cl)cccc2Cl)ccc(F)c1COC1=CCCC(C[C@@H]2[C@H](I)[C@H]2C(=O)O)=C1.

What is the InChIKey of (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid?

The InChIKey is WYZKFNFFQFEYGO-DPSWKAHMSA-N. The full InChI is InChI=1S/C25H22Cl2FIO3/c1-13-16(22-19(26)6-3-7-20(22)27)8-9-21(28)18(13)12-32-15-5-2-4-14(10-15)11-17-23(24(17)29)25(30)31/h3,5-10,17,23-24H,2,4,11-12H2,1H3,(H,30,31)/t17-,23-,24-/m0/s1.

What are the key properties of (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid?

(1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid has a molecular weight of 587.26 g/mol, XLogP of 7.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,3S)-2-[[3-[[3-(2,6-dichlorophenyl)-6-fluoro-2-methylphenyl]methoxy]cyclohexa-1,3-dien-1-yl]methyl]-3-iodocyclopropane-1-carboxylic acid is sourced from PubChem (CID 89184944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).