(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid

C21H14I2O3 — CID 175349969

IUPAC(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Oc2ccc(I)cc2)c1-c1ccc(I)cc1
InChIInChI=1S/C21H14I2O3/c22-16-7-4-15(5-8-16)21-14(6-13-20(24)25)2-1-3-19(21)26-18-11-9-17(23)10-12-18/h1-13H,(H,24,25)/b13-6+
InChIKeyLPSPESUMXIFTGI-AWNIVKPZSA-N
MW568.15 g/mol
LogP6.45
Rot. Bonds5

About (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid

(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid (PubChem CID 175349969) has the molecular formula C21H14I2O3 and a molecular weight of 568.15 g/mol. Its IUPAC name is (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid
PubChem CID175349969
Molecular FormulaC21H14I2O3
Molecular Weight568.15 g/mol
Exact Mass567.90
IUPAC Name(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1cccc(Oc2ccc(I)cc2)c1-c1ccc(I)cc1
InChIInChI=1S/C21H14I2O3/c22-16-7-4-15(5-8-16)21-14(6-13-20(24)25)2-1-3-19(21)26-18-11-9-17(23)10-12-18/h1-13H,(H,24,25)/b13-6+
InChIKeyLPSPESUMXIFTGI-AWNIVKPZSA-N
XLogP6.45
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.15
LogP ≤ 56.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(E)-3-[3-(4-methylphenoxy)-2-(4-methylphenyl)phenyl]prop-2-enoic acid
CID 175089680
3-(2-phenoxyphenyl)prop-2-enoic acid
CID 737422
3-[2-(4-methylphenoxy)phenyl]prop-2-enoic acid
CID 737486
(E)-3-[2-(4-fluorophenoxy)phenyl]prop-2-enoic acid
CID 5399136
(E)-3-[4-(4-iodophenoxy)phenyl]prop-2-enoic acid
CID 43327337
(E)-3-[2-methyl-3-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 134650054
3-[4-[4-(trifluoromethoxy)phenyl]-2-[4-(trifluoromethyl)phenoxy]phenyl]prop-2-enoic acid
CID 91136893
(E)-3-[5-(4-iodophenyl)thiophen-2-yl]prop-2-enoic acid
CID 43154002
(E)-3-(2-phenoxyphenyl)prop-2-enamide
CID 1490836
(E)-3-[2-[4-(2-methylbutan-2-yl)phenoxy]-4-[4-(trifluoromethoxy)phenyl]phenyl]prop-2-enoic acid
CID 58008029
3-(4-iodo-2-phenylmethoxyphenyl)prop-2-enoic acid
CID 68631589
(E)-3-[3-chloro-2-[4-(trifluoromethyl)phenyl]phenyl]prop-2-enoic acid
CID 134622267

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid (CID 175349969) is (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid is O=C(O)/C=C/c1cccc(Oc2ccc(I)cc2)c1-c1ccc(I)cc1.
What is the InChIKey of (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid?
The InChIKey is LPSPESUMXIFTGI-AWNIVKPZSA-N. The full InChI is InChI=1S/C21H14I2O3/c22-16-7-4-15(5-8-16)21-14(6-13-20(24)25)2-1-3-19(21)26-18-11-9-17(23)10-12-18/h1-13H,(H,24,25)/b13-6+.
What are the key properties of (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid?
(E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid has a molecular weight of 568.15 g/mol, XLogP of 6.45, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(4-iodophenoxy)-2-(4-iodophenyl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 175349969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).