2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid

C24H28Br2O5 — CID 70132715

IUPAC2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid
SMILESC=CCc1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)c(C(O)CCCCC)cc1OC
InChIInChI=1S/C24H28Br2O5/c1-4-6-7-9-20(27)17-14-21(30-3)16(8-5-2)13-22(17)31-24-18(25)10-15(11-19(24)26)12-23(28)29/h5,10-11,13-14,20,27H,2,4,6-9,12H2,1,3H3,(H,28,29)
InChIKeyMMFSYWIDIPHUHD-UHFFFAOYSA-N
MW556.29 g/mol
LogP6.98
Rot. Bonds12

About 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid

2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid (PubChem CID 70132715) has the molecular formula C24H28Br2O5 and a molecular weight of 556.29 g/mol. Its IUPAC name is 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid
PubChem CID70132715
Molecular FormulaC24H28Br2O5
Molecular Weight556.29 g/mol
Exact Mass554.03
IUPAC Name2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid
SMILESC=CCc1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)c(C(O)CCCCC)cc1OC
InChIInChI=1S/C24H28Br2O5/c1-4-6-7-9-20(27)17-14-21(30-3)16(8-5-2)13-22(17)31-24-18(25)10-15(11-19(24)26)12-23(28)29/h5,10-11,13-14,20,27H,2,4,6-9,12H2,1,3H3,(H,28,29)
InChIKeyMMFSYWIDIPHUHD-UHFFFAOYSA-N
XLogP6.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.29
LogP ≤ 56.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10166810
2-(4-hexoxy-3,5-dimethoxyphenyl)acetic acid
CID 143268084
2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
1-(5-bromo-2-methoxy-4-methylphenyl)decan-1-ol
CID 65433754
2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70035632
2-(2,5-dimethoxy-4-pentylsulfanylphenyl)acetic acid
CID 3075990
2-[3,5-dibromo-4-[2-[1-(1H-indol-3-yl)ethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10145411
2-(3-methoxy-4-pentoxyphenyl)acetic acid
CID 7139436
2-[3,5-dibromo-4-[5-cyclopentyl-2-[hydroxy-(3-methylphenyl)methyl]-4-methoxyphenoxy]phenyl]acetic acid
CID 70127203
2-(3-bromo-4-hydroxy-5-methoxyphenyl)acetic acid
CID 519805
1-(4,5-dimethoxy-2-methylphenyl)hexan-1-ol
CID 61080760
2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122601

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid?
The IUPAC name of 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid (CID 70132715) is 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid?
The canonical SMILES for 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid is C=CCc1cc(Oc2c(Br)cc(CC(=O)O)cc2Br)c(C(O)CCCCC)cc1OC.
What is the InChIKey of 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid?
The InChIKey is MMFSYWIDIPHUHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Br2O5/c1-4-6-7-9-20(27)17-14-21(30-3)16(8-5-2)13-22(17)31-24-18(25)10-15(11-19(24)26)12-23(28)29/h5,10-11,13-14,20,27H,2,4,6-9,12H2,1,3H3,(H,28,29).
What are the key properties of 2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid?
2-[3,5-dibromo-4-[2-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid has a molecular weight of 556.29 g/mol, XLogP of 6.98, 12 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-(1-hydroxyhexyl)-4-methoxy-5-prop-2-enylphenoxy]phenyl]acetic acid is sourced from PubChem (CID 70132715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).