2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid

C35H23Cl5O4 — CID 87990539

IUPAC2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid
SMILESO=C(O)C(Cl)Oc1ccc(OCC=C(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C35H23Cl5O4/c36-27-15-25(16-28(37)19-27)21-1-5-23(6-2-21)33(13-14-43-31-9-11-32(12-10-31)44-34(40)35(41)42)24-7-3-22(4-8-24)26-17-29(38)20-30(39)18-26/h1-13,15-20,34H,14H2,(H,41,42)
InChIKeyJQFOPPQOABJRIS-UHFFFAOYSA-N
MW684.83 g/mol
LogP11.17
Rot. Bonds10

About 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid

2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid (PubChem CID 87990539) has the molecular formula C35H23Cl5O4 and a molecular weight of 684.83 g/mol. Its IUPAC name is 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid.

Molecular Properties

Compound Name2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid
PubChem CID87990539
Molecular FormulaC35H23Cl5O4
Molecular Weight684.83 g/mol
Exact Mass682.00
IUPAC Name2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid
SMILESO=C(O)C(Cl)Oc1ccc(OCC=C(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1
InChIInChI=1S/C35H23Cl5O4/c36-27-15-25(16-28(37)19-27)21-1-5-23(6-2-21)33(13-14-43-31-9-11-32(12-10-31)44-34(40)35(41)42)24-7-3-22(4-8-24)26-17-29(38)20-30(39)18-26/h1-13,15-20,34H,14H2,(H,41,42)
InChIKeyJQFOPPQOABJRIS-UHFFFAOYSA-N
XLogP11.17
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.83
LogP ≤ 511.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 18544038
2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 73085482
3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 22270320
(2S)-3-[4-[3,3-bis(4-phenylphenyl)prop-2-enoxy]phenyl]-2-ethoxypropanoic acid
CID 15942850
ethyl (2S)-3-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 91275416
ethyl 3-[4-[(E)-3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenyl]-2-ethoxypropanoate
CID 22557577
2-[4-[3,3-bis(4-fluorophenyl)prop-2-enoxy]phenyl]acetic acid
CID 10177794
2-[4-[3-(4-chlorophenyl)-3-(4-iodophenyl)prop-2-enoxy]-2-methylphenyl]propanoic acid
CID 69003872
2-chloro-2-[4-(hydroxymethyl)phenoxy]acetic acid
CID 174761695
(2R)-2-[4-[(E)-3-[4-[4-(trifluoromethyl)phenyl]phenyl]but-2-enoxy]phenoxy]propanoic acid
CID 143039243
3-chloro-5-(4-propoxyphenyl)benzoic acid
CID 107957184
2-[4-[(E)-3-(4-iodophenyl)-3-(6-phenyl-3-pyridinyl)prop-2-enoxy]-2-methylphenoxy]propanoic acid
CID 67145741

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid?
The IUPAC name of 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid (CID 87990539) is 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid.
What is the SMILES notation for 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid?
The canonical SMILES for 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid is O=C(O)C(Cl)Oc1ccc(OCC=C(c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)c2ccc(-c3cc(Cl)cc(Cl)c3)cc2)cc1.
What is the InChIKey of 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid?
The InChIKey is JQFOPPQOABJRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23Cl5O4/c36-27-15-25(16-28(37)19-27)21-1-5-23(6-2-21)33(13-14-43-31-9-11-32(12-10-31)44-34(40)35(41)42)24-7-3-22(4-8-24)26-17-29(38)20-30(39)18-26/h1-13,15-20,34H,14H2,(H,41,42).
What are the key properties of 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid?
2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid has a molecular weight of 684.83 g/mol, XLogP of 11.17, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis[4-(3,5-dichlorophenyl)phenyl]prop-2-enoxy]phenoxy]-2-chloroacetic acid is sourced from PubChem (CID 87990539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).