2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid

C17H17BrO4 — CID 22687808

IUPAC2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid
SMILESCCOc1ccc(OCc2ccc(CC(=O)O)cc2)c(Br)c1
InChIInChI=1S/C17H17BrO4/c1-2-21-14-7-8-16(15(18)10-14)22-11-13-5-3-12(4-6-13)9-17(19)20/h3-8,10H,2,9,11H2,1H3,(H,19,20)
InChIKeyVKTJTYGKXGFTSD-UHFFFAOYSA-N
MW365.22 g/mol
LogP4.05
Rot. Bonds7

About 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid

2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid (PubChem CID 22687808) has the molecular formula C17H17BrO4 and a molecular weight of 365.22 g/mol. Its IUPAC name is 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid
PubChem CID22687808
Molecular FormulaC17H17BrO4
Molecular Weight365.22 g/mol
Exact Mass364.03
IUPAC Name2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid
SMILESCCOc1ccc(OCc2ccc(CC(=O)O)cc2)c(Br)c1
InChIInChI=1S/C17H17BrO4/c1-2-21-14-7-8-16(15(18)10-14)22-11-13-5-3-12(4-6-13)9-17(19)20/h3-8,10H,2,9,11H2,1H3,(H,19,20)
InChIKeyVKTJTYGKXGFTSD-UHFFFAOYSA-N
XLogP4.05
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.22
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-[(4-bromo-3-methoxyphenoxy)methyl]phenyl]acetic acid
CID 20986298
2-[4-[(3-ethoxyphenoxy)methyl]phenyl]acetic acid
CID 105344950
2-[4-[(2-bromo-4-phenylphenoxy)methyl]phenyl]acetic acid
CID 22682634
2-[4-(4-ethoxyphenyl)phenyl]acetic acid
CID 1394503
2-(2,5-diethoxyphenyl)acetic acid
CID 4685204
2-[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]acetic acid
CID 7139432
2-(2-ethoxy-4-phenylmethoxyphenyl)acetic acid
CID 22087415
methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
2-[2,5-bis(phenylmethoxy)phenyl]acetic acid
CID 14802088
2-(3-ethoxy-4-methoxyphenyl)acetic acid
CID 7144569
2-(4-ethoxyphenyl)-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]acetamide
CID 27865748

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid (CID 22687808) is 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid is CCOc1ccc(OCc2ccc(CC(=O)O)cc2)c(Br)c1.
What is the InChIKey of 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid?
The InChIKey is VKTJTYGKXGFTSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO4/c1-2-21-14-7-8-16(15(18)10-14)22-11-13-5-3-12(4-6-13)9-17(19)20/h3-8,10H,2,9,11H2,1H3,(H,19,20).
What are the key properties of 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid?
2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid has a molecular weight of 365.22 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-bromo-4-ethoxyphenoxy)methyl]phenyl]acetic acid is sourced from PubChem (CID 22687808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).