2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

C25H23BrO4 — CID 69006421

IUPAC2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1ccc(/C(=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrO4/c1-17-3-5-19(6-4-17)23(20-7-9-21(26)10-8-20)13-14-29-22-11-12-24(18(2)15-22)30-16-25(27)28/h3-13,15H,14,16H2,1-2H3,(H,27,28)/b23-13+
InChIKeyVPIQSNNLQNTRIP-YDZHTSKRSA-N
MW467.36 g/mol
LogP6.04
Rot. Bonds8

About 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid

2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (PubChem CID 69006421) has the molecular formula C25H23BrO4 and a molecular weight of 467.36 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
PubChem CID69006421
Molecular FormulaC25H23BrO4
Molecular Weight467.36 g/mol
Exact Mass466.08
IUPAC Name2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
SMILESCc1ccc(/C(=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)cc1
InChIInChI=1S/C25H23BrO4/c1-17-3-5-19(6-4-17)23(20-7-9-21(26)10-8-20)13-14-29-22-11-12-24(18(2)15-22)30-16-25(27)28/h3-13,15H,14,16H2,1-2H3,(H,27,28)/b23-13+
InChIKeyVPIQSNNLQNTRIP-YDZHTSKRSA-N
XLogP6.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.36
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[3-(4-bromophenyl)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 69004195
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
ethyl 2-[4-[(Z)-3-(4-bromophenyl)-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetate
CID 163382581
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-[2-methyl-4-[(E)-3-(4-methylphenyl)-3-[4-(3-morpholin-4-ylprop-1-ynyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 23633279
2-[4-[(Z)-3-(4-bromophenyl)-3-[4-(4-phenylphenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 10348941
2-[2-methyl-4-[(E)-3-phenyl-3-[4-(1-pyridin-2-ylethenyl)phenyl]prop-2-enoxy]phenoxy]acetic acid
CID 163775035
2-[4-[3-(4-bromophenyl)-3-[4-(4-chlorophenyl)phenyl]prop-2-enyl]sulfanyl-2-methylphenoxy]acetic acid
CID 66759699
2-[4-[(Z)-3-(4-bromophenyl)-6-morpholin-4-ylhex-2-en-4-ynoxy]-2-methylphenoxy]acetic acid
CID 59448148
2-[4-[(E)-3-[4-[(E)-3-[4-(carboxymethoxy)-3-methylphenoxy]prop-1-enyl]phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 89362807
2-[4-[(E)-3-(4-fluorophenyl)-3-[4-(morpholin-4-ylmethyl)phenyl]prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 67965806
2-[4-[(Z)-3-[4-[3-(dipropylamino)prop-1-ynyl]phenyl]-3-(4-fluorophenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid
CID 129167647

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid (CID 69006421) is 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is Cc1ccc(/C(=C\COc2ccc(OCC(=O)O)c(C)c2)c2ccc(Br)cc2)cc1.
What is the InChIKey of 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
The InChIKey is VPIQSNNLQNTRIP-YDZHTSKRSA-N. The full InChI is InChI=1S/C25H23BrO4/c1-17-3-5-19(6-4-17)23(20-7-9-21(26)10-8-20)13-14-29-22-11-12-24(18(2)15-22)30-16-25(27)28/h3-13,15H,14,16H2,1-2H3,(H,27,28)/b23-13+.
What are the key properties of 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid?
2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid has a molecular weight of 467.36 g/mol, XLogP of 6.04, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-bromophenyl)-3-(4-methylphenyl)prop-2-enoxy]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 69006421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).