4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

C18H19BrO5 — CID 70537207

IUPAC4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCOCc1ccc(Br)cc1)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19BrO5/c1-18(17(21)22,24-16-8-6-15(20)7-9-16)10-11-23-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyNXBORZMSQOIMOS-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.98
Rot. Bonds8

About 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid

4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (PubChem CID 70537207) has the molecular formula C18H19BrO5 and a molecular weight of 395.25 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
PubChem CID70537207
Molecular FormulaC18H19BrO5
Molecular Weight395.25 g/mol
Exact Mass394.04
IUPAC Name4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
SMILESCC(CCOCc1ccc(Br)cc1)(Oc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H19BrO5/c1-18(17(21)22,24-16-8-6-15(20)7-9-16)10-11-23-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22)
InChIKeyNXBORZMSQOIMOS-UHFFFAOYSA-N
XLogP3.98
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-hydroxyphenoxy)-2-methyl-4-[(2-methylphenyl)methoxy]butanoic acid
CID 70410020
4-[(4-chlorophenyl)methylsulfanyl]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid
CID 70486056
2-(4-hydroxyphenoxy)-2-methyl-3-phenylpropanoic acid
CID 22261112
1-bromo-4-(3,3-dimethylbutoxymethyl)benzene
CID 66225376
4-(3,3-dimethylbutoxymethyl)benzoic acid
CID 66232430
5-[(4-bromophenyl)methoxy]pentanoic acid
CID 82827863
2-(4-ethylphenoxy)-2-methyloctanoic acid
CID 175308867
3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67305553
(2S)-3-(4-bromophenyl)-2-methyl-2-phenylmethoxypropanoic acid
CID 67304966
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
2-methyl-2-[4-(methylaminomethyl)phenoxy]pentanoic acid
CID 69141990
(2S)-4-[(4-bromophenyl)methoxy]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 59243594

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The IUPAC name of 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid (CID 70537207) is 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is CC(CCOCc1ccc(Br)cc1)(Oc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
The InChIKey is NXBORZMSQOIMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO5/c1-18(17(21)22,24-16-8-6-15(20)7-9-16)10-11-23-12-13-2-4-14(19)5-3-13/h2-9,20H,10-12H2,1H3,(H,21,22).
What are the key properties of 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid?
4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid has a molecular weight of 395.25 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methoxy]-2-(4-hydroxyphenoxy)-2-methylbutanoic acid is sourced from PubChem (CID 70537207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).