2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid

C25H22ClIO3 — CID 69003872

IUPAC2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC=C(c2ccc(Cl)cc2)c2ccc(I)cc2)ccc1C(C)C(=O)O
InChIInChI=1S/C25H22ClIO3/c1-16-15-22(11-12-23(16)17(2)25(28)29)30-14-13-24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29)
InChIKeyBCMDNHDCZLPGER-UHFFFAOYSA-N
MW532.81 g/mol
LogP6.95
Rot. Bonds7

About 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid

2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid (PubChem CID 69003872) has the molecular formula C25H22ClIO3 and a molecular weight of 532.81 g/mol. Its IUPAC name is 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid
PubChem CID69003872
Molecular FormulaC25H22ClIO3
Molecular Weight532.81 g/mol
Exact Mass532.03
IUPAC Name2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC=C(c2ccc(Cl)cc2)c2ccc(I)cc2)ccc1C(C)C(=O)O
InChIInChI=1S/C25H22ClIO3/c1-16-15-22(11-12-23(16)17(2)25(28)29)30-14-13-24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29)
InChIKeyBCMDNHDCZLPGER-UHFFFAOYSA-N
XLogP6.95
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.81
LogP ≤ 56.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(Z)-3-(4-iodophenyl)-3-(4-methylsulfanylphenyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67146531
2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67145741
2-(4-iodo-2-methylphenyl)propanoic acid
CID 131284979
2-[4-[(Z)-3-(4-chlorophenyl)-3-[4-[3-(4-hydroxypiperidin-1-yl)prop-1-ynyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67146502
methyl 2-[4-[(Z)-3-(4-iodophenyl)-3-[4-(trifluoromethylsulfanyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetate
CID 86629321
2-[4-[3-(4-chlorophenyl)-3-phenylprop-2-enyl]sulfanyl-3-methylphenoxy]acetic acid
CID 68577510
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69006421
1-bromo-4-[1-(4-chlorophenyl)-3-(3-methylphenoxy)prop-1-enyl]benzene
CID 141177295
2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid
CID 87990539
2-(5-chloro-2-ethoxy-3-methylphenyl)propanoic acid
CID 83899428
3-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]-5,5-bis(4-bromophenyl)-3-chloropent-4-enoic acid
CID 87464150
2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid (CID 69003872) is 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid is Cc1cc(OCC=C(c2ccc(Cl)cc2)c2ccc(I)cc2)ccc1C(C)C(=O)O.
What is the InChIKey of 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid?
The InChIKey is BCMDNHDCZLPGER-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClIO3/c1-16-15-22(11-12-23(16)17(2)25(28)29)30-14-13-24(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19/h3-13,15,17H,14H2,1-2H3,(H,28,29).
What are the key properties of 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid?
2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid has a molecular weight of 532.81 g/mol, XLogP of 6.95, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 69003872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).