2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate

C74H65Br6ClO12 — CID 158737907

IUPAC2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
SMILESCOC(=O)COc1ccc(O)cc1C.COC(=O)COc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1C.Cc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.ClCC=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H22Br2O4.C24H20Br2O4.C15H11Br2Cl.C10H12O4/c1-17-15-22(11-12-24(17)31-16-25(28)29-2)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19;1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18;16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-13,15H,14,16H2,1-2H3;2-12,14H,13,15H2,1H3,(H,27,28);1-9H,10H2;3-5,11H,6H2,1-2H3
InChIKeyILXKVWUEPBHFDQ-UHFFFAOYSA-N
MW1661.20 g/mol
LogP20.21
Rot. Bonds22

About 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate

2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate (PubChem CID 158737907) has the molecular formula C74H65Br6ClO12 and a molecular weight of 1661.20 g/mol. Its IUPAC name is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate.

Molecular Properties

Compound Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
PubChem CID158737907
Molecular FormulaC74H65Br6ClO12
Molecular Weight1661.20 g/mol
Exact Mass1653.93
IUPAC Name2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate
SMILESCOC(=O)COc1ccc(O)cc1C.COC(=O)COc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1C.Cc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.ClCC=C(c1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C25H22Br2O4.C24H20Br2O4.C15H11Br2Cl.C10H12O4/c1-17-15-22(11-12-24(17)31-16-25(28)29-2)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19;1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18;16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-13,15H,14,16H2,1-2H3;2-12,14H,13,15H2,1H3,(H,27,28);1-9H,10H2;3-5,11H,6H2,1-2H3
InChIKeyILXKVWUEPBHFDQ-UHFFFAOYSA-N
XLogP20.21
TPSA156.28 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.20
LogP ≤ 520.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate?
The IUPAC name of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate (CID 158737907) is 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate.
What is the SMILES notation for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate?
The canonical SMILES for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate is COC(=O)COc1ccc(O)cc1C.COC(=O)COc1ccc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)cc1C.Cc1cc(OCC=C(c2ccc(Br)cc2)c2ccc(Br)cc2)ccc1OCC(=O)O.ClCC=C(c1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate?
The InChIKey is ILXKVWUEPBHFDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Br2O4.C24H20Br2O4.C15H11Br2Cl.C10H12O4/c1-17-15-22(11-12-24(17)31-16-25(28)29-2)30-14-13-23(18-3-7-20(26)8-4-18)19-5-9-21(27)10-6-19;1-16-14-21(10-11-23(16)30-15-24(27)28)29-13-12-22(17-2-6-19(25)7-3-17)18-4-8-20(26)9-5-18;16-13-5-1-11(2-6-13)15(9-10-18)12-3-7-14(17)8-4-12;1-7-5-8(11)3-4-9(7)14-6-10(12)13-2/h3-13,15H,14,16H2,1-2H3;2-12,14H,13,15H2,1H3,(H,27,28);1-9H,10H2;3-5,11H,6H2,1-2H3.
What are the key properties of 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate?
2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate has a molecular weight of 1661.20 g/mol, XLogP of 20.21, 22 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid;1-bromo-4-[1-(4-bromophenyl)-3-chloroprop-1-enyl]benzene;methyl 2-[4-[3,3-bis(4-bromophenyl)prop-2-enoxy]-2-methylphenoxy]acetate;methyl 2-(4-hydroxy-2-methylphenoxy)acetate is sourced from PubChem (CID 158737907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).