(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid

C24H23IO5 — CID 89320252

IUPAC(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid
SMILESCC(OC1=CCCC(O[C@@H]2[C@H](I)[C@H]2C(=O)O)=C1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23IO5/c1-15(16-7-5-10-18(13-16)29-17-8-3-2-4-9-17)28-19-11-6-12-20(14-19)30-23-21(22(23)25)24(26)27/h2-5,7-11,13-15,21-23H,6,12H2,1H3,(H,26,27)/t15?,21-,22-,23+/m1/s1
InChIKeyZVVWIINTSWFHHR-DKUNTNTNSA-N
MW518.35 g/mol
LogP6.02
Rot. Bonds8

About (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid

(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid (PubChem CID 89320252) has the molecular formula C24H23IO5 and a molecular weight of 518.35 g/mol. Its IUPAC name is (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid
PubChem CID89320252
Molecular FormulaC24H23IO5
Molecular Weight518.35 g/mol
Exact Mass518.06
IUPAC Name(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid
SMILESCC(OC1=CCCC(O[C@@H]2[C@H](I)[C@H]2C(=O)O)=C1)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H23IO5/c1-15(16-7-5-10-18(13-16)29-17-8-3-2-4-9-17)28-19-11-6-12-20(14-19)30-23-21(22(23)25)24(26)27/h2-5,7-11,13-15,21-23H,6,12H2,1H3,(H,26,27)/t15?,21-,22-,23+/m1/s1
InChIKeyZVVWIINTSWFHHR-DKUNTNTNSA-N
XLogP6.02
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.35
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid?
The IUPAC name of (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid (CID 89320252) is (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid?
The canonical SMILES for (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid is CC(OC1=CCCC(O[C@@H]2[C@H](I)[C@H]2C(=O)O)=C1)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid?
The InChIKey is ZVVWIINTSWFHHR-DKUNTNTNSA-N. The full InChI is InChI=1S/C24H23IO5/c1-15(16-7-5-10-18(13-16)29-17-8-3-2-4-9-17)28-19-11-6-12-20(14-19)30-23-21(22(23)25)24(26)27/h2-5,7-11,13-15,21-23H,6,12H2,1H3,(H,26,27)/t15?,21-,22-,23+/m1/s1.
What are the key properties of (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid?
(1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid has a molecular weight of 518.35 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-2-iodo-3-[3-[1-(3-phenoxyphenyl)ethoxy]cyclohexa-1,3-dien-1-yl]oxycyclopropane-1-carboxylic acid is sourced from PubChem (CID 89320252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).