5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid

C26H25BrO6 — CID 177152971

IUPAC5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
SMILESCOc1cc(OCc2ccccc2)cc(C)c1C(=O)Cc1c(C)c(O)c(C(=O)O)c(C)c1Br
InChIInChI=1S/C26H25BrO6/c1-14-10-18(33-13-17-8-6-5-7-9-17)11-21(32-4)22(14)20(28)12-19-15(2)25(29)23(26(30)31)16(3)24(19)27/h5-11,29H,12-13H2,1-4H3,(H,30,31)
InChIKeyFJLWHFWZCHHVGR-UHFFFAOYSA-N
MW513.38 g/mol
LogP5.79
Rot. Bonds8

About 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid

5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid (PubChem CID 177152971) has the molecular formula C26H25BrO6 and a molecular weight of 513.38 g/mol. Its IUPAC name is 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid.

Molecular Properties

Compound Name5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
PubChem CID177152971
Molecular FormulaC26H25BrO6
Molecular Weight513.38 g/mol
Exact Mass512.08
IUPAC Name5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid
SMILESCOc1cc(OCc2ccccc2)cc(C)c1C(=O)Cc1c(C)c(O)c(C(=O)O)c(C)c1Br
InChIInChI=1S/C26H25BrO6/c1-14-10-18(33-13-17-8-6-5-7-9-17)11-21(32-4)22(14)20(28)12-19-15(2)25(29)23(26(30)31)16(3)24(19)27/h5-11,29H,12-13H2,1-4H3,(H,30,31)
InChIKeyFJLWHFWZCHHVGR-UHFFFAOYSA-N
XLogP5.79
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.38
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid with MolForge

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Related Compounds

2,4-dimethoxy-6-phenylmethoxybenzoic acid
CID 70481203
2-bromo-1,3-dimethoxy-5-phenylmethoxybenzene
CID 11186357
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126585934
2-methyl-4,6-bis(phenylmethoxy)phenol
CID 11301646
methyl 5-bromo-2-(methoxymethoxy)-6-(methoxymethyl)-4-(2-methoxy-6-methyl-4-phenylmethoxybenzoyl)oxy-3-methylbenzoate
CID 177152767
2-hydroxy-4-methoxy-6-methyl-3-phenylmethoxycarbonylbenzoic acid
CID 10860036
2-methyl-4,6-bis(phenylmethoxy)benzaldehyde
CID 11359497
(3-methoxy-4-phenylmethoxyphenyl) acetate
CID 57146264
(2-methoxy-4-phenylmethoxyphenyl)methylcarbamic acid
CID 68757706
2-methoxy-4,6-bis(phenylmethoxy)benzaldehyde
CID 10980954
methoxymethyl 2-[(2-hydroxy-3,6-dimethyl-4-phenylmethoxybenzoyl)oxymethyl]-3,5,6-trimethylbenzoate
CID 177152802
3-methoxy-1-phenylmethoxynaphthalene-2-carboxylic acid
CID 54035812

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid?
The IUPAC name of 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid (CID 177152971) is 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid.
What is the SMILES notation for 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid?
The canonical SMILES for 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid is COc1cc(OCc2ccccc2)cc(C)c1C(=O)Cc1c(C)c(O)c(C(=O)O)c(C)c1Br.
What is the InChIKey of 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid?
The InChIKey is FJLWHFWZCHHVGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrO6/c1-14-10-18(33-13-17-8-6-5-7-9-17)11-21(32-4)22(14)20(28)12-19-15(2)25(29)23(26(30)31)16(3)24(19)27/h5-11,29H,12-13H2,1-4H3,(H,30,31).
What are the key properties of 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid?
5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid has a molecular weight of 513.38 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-hydroxy-4-[2-(2-methoxy-6-methyl-4-phenylmethoxyphenyl)-2-oxoethyl]-3,6-dimethylbenzoic acid is sourced from PubChem (CID 177152971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).