2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid

C29H32Br2O5 — CID 70034581

IUPAC2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1cccc(C(O)c2c(OCC(C)C)cc(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C29H32Br2O5/c1-16(2)15-35-24-13-21(17(3)4)14-25(27(24)28(34)20-8-6-7-18(5)9-20)36-29-22(30)10-19(11-23(29)31)12-26(32)33/h6-11,13-14,16-17,28,34H,12,15H2,1-5H3,(H,32,33)
InChIKeyCQEWTMGUUCCOQJ-UHFFFAOYSA-N
MW620.38 g/mol
LogP8.18
Rot. Bonds10

About 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid (PubChem CID 70034581) has the molecular formula C29H32Br2O5 and a molecular weight of 620.38 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid
PubChem CID70034581
Molecular FormulaC29H32Br2O5
Molecular Weight620.38 g/mol
Exact Mass618.06
IUPAC Name2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid
SMILESCc1cccc(C(O)c2c(OCC(C)C)cc(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1
InChIInChI=1S/C29H32Br2O5/c1-16(2)15-35-24-13-21(17(3)4)14-25(27(24)28(34)20-8-6-7-18(5)9-20)36-29-22(30)10-19(11-23(29)31)12-26(32)33/h6-11,13-14,16-17,28,34H,12,15H2,1-5H3,(H,32,33)
InChIKeyCQEWTMGUUCCOQJ-UHFFFAOYSA-N
XLogP8.18
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.38
LogP ≤ 58.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid (CID 70034581) is 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid is Cc1cccc(C(O)c2c(OCC(C)C)cc(C(C)C)cc2Oc2c(Br)cc(CC(=O)O)cc2Br)c1.
What is the InChIKey of 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid?
The InChIKey is CQEWTMGUUCCOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Br2O5/c1-16(2)15-35-24-13-21(17(3)4)14-25(27(24)28(34)20-8-6-7-18(5)9-20)36-29-22(30)10-19(11-23(29)31)12-26(32)33/h6-11,13-14,16-17,28,34H,12,15H2,1-5H3,(H,32,33).
What are the key properties of 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid has a molecular weight of 620.38 g/mol, XLogP of 8.18, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dibromo-4-[2-[hydroxy-(3-methylphenyl)methyl]-3-(2-methylpropoxy)-5-propan-2-ylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70034581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).