methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate

C27H26Br2O5 — CID 70034918

IUPACmethyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)c(Oc2cc(C(C)C)c(OC)cc2C(=O)c2ccccc2C)c(Br)c1
InChIInChI=1S/C27H26Br2O5/c1-15(2)19-13-24(34-27-21(28)10-17(11-22(27)29)12-25(30)33-5)20(14-23(19)32-4)26(31)18-9-7-6-8-16(18)3/h6-11,13-15H,12H2,1-5H3
InChIKeyPJPGKZMSDHBLDX-UHFFFAOYSA-N
MW590.31 g/mol
LogP7.39
Rot. Bonds8

About methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate

methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate (PubChem CID 70034918) has the molecular formula C27H26Br2O5 and a molecular weight of 590.31 g/mol. Its IUPAC name is methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate
PubChem CID70034918
Molecular FormulaC27H26Br2O5
Molecular Weight590.31 g/mol
Exact Mass588.01
IUPAC Namemethyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Br)c(Oc2cc(C(C)C)c(OC)cc2C(=O)c2ccccc2C)c(Br)c1
InChIInChI=1S/C27H26Br2O5/c1-15(2)19-13-24(34-27-21(28)10-17(11-22(27)29)12-25(30)33-5)20(14-23(19)32-4)26(31)18-9-7-6-8-16(18)3/h6-11,13-15H,12H2,1-5H3
InChIKeyPJPGKZMSDHBLDX-UHFFFAOYSA-N
XLogP7.39
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.31
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate with MolForge

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Related Compounds

2-[4-(2-benzoyl-4-methoxy-5-propan-2-ylphenoxy)-3,5-dibromophenyl]acetic acid
CID 18386352
2-[3,5-dibromo-4-[2-(3,5-dimethylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 70035632
[2-(2,6-dibromophenoxy)-5-methoxy-4-propan-2-ylphenyl]-(2-fluorophenyl)methanone
CID 173236222
2-[3,5-dibromo-4-[2-(3-ethynylbenzoyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 18386379
2-[3,5-dibromo-4-[2-(3-methylbenzoyl)-4-phenylmethoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122338
2-[3,5-dibromo-4-[4-methoxy-2-[(3-methylphenyl)-(propan-2-ylamino)methyl]-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10121834
2-[3,5-dibromo-4-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-2-(3-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10212239
2-[3,5-dibromo-4-[2-[1-(1H-indol-3-yl)ethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10145411
2-[3,5-dibromo-4-[2-[(4-chloro-2-hydroxyphenyl)-phenylmethyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10122601
3-[[[2-[2,6-dibromo-4-(carboxymethyl)phenoxy]-5-methoxy-4-propan-2-ylphenyl]-(3-methylphenyl)methyl]amino]benzoic acid
CID 10233744
2-[3,5-dibromo-4-[2-(2-cyclopentyl-1-hydroxyethyl)-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10166810
2-[3,5-dibromo-4-[2-[[2-(diethylamino)ethylamino]-(3-methylphenyl)methyl]-4-methoxy-5-propan-2-ylphenoxy]phenyl]acetic acid
CID 10283341

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate (CID 70034918) is methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate is COC(=O)Cc1cc(Br)c(Oc2cc(C(C)C)c(OC)cc2C(=O)c2ccccc2C)c(Br)c1.
What is the InChIKey of methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate?
The InChIKey is PJPGKZMSDHBLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Br2O5/c1-15(2)19-13-24(34-27-21(28)10-17(11-22(27)29)12-25(30)33-5)20(14-23(19)32-4)26(31)18-9-7-6-8-16(18)3/h6-11,13-15H,12H2,1-5H3.
What are the key properties of methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate?
methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate has a molecular weight of 590.31 g/mol, XLogP of 7.39, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3,5-dibromo-4-[4-methoxy-2-(2-methylbenzoyl)-5-propan-2-ylphenoxy]phenyl]acetate is sourced from PubChem (CID 70034918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).