methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate

C23H21BrO4 — CID 66721888

IUPACmethyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
SMILESCOC(=O)C(OCc1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C23H21BrO4/c1-26-23(25)22(19-8-5-9-20(24)14-19)28-16-18-10-12-21(13-11-18)27-15-17-6-3-2-4-7-17/h2-14,22H,15-16H2,1H3
InChIKeyLHICXCOHOQLIQN-UHFFFAOYSA-N
MW441.32 g/mol
LogP5.46
Rot. Bonds8

About methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate

methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate (PubChem CID 66721888) has the molecular formula C23H21BrO4 and a molecular weight of 441.32 g/mol. Its IUPAC name is methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate.

Molecular Properties

Compound Namemethyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
PubChem CID66721888
Molecular FormulaC23H21BrO4
Molecular Weight441.32 g/mol
Exact Mass440.06
IUPAC Namemethyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate
SMILESCOC(=O)C(OCc1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1
InChIInChI=1S/C23H21BrO4/c1-26-23(25)22(19-8-5-9-20(24)14-19)28-16-18-10-12-21(13-11-18)27-15-17-6-3-2-4-7-17/h2-14,22H,15-16H2,1H3
InChIKeyLHICXCOHOQLIQN-UHFFFAOYSA-N
XLogP5.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.32
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methoxy]-2-phenylacetic acid
CID 82827786
methyl (2S)-2-[[(E)-3-(3-bromophenyl)prop-2-enoyl]amino]-3-(4-phenylmethoxyphenyl)propanoate
CID 68667164
methyl 2-hydroxy-3-(4-phenylmethoxyphenyl)propanoate
CID 10493427
methyl 3-[4-[(3-bromophenyl)methoxy]phenyl]propanoate
CID 23136270
methyl 2-(4-phenylmethoxyphenoxy)propanoate
CID 13093988
methyl 2-[3-(4-methylphenyl)sulfonyloxyphenyl]-2-phenylmethoxyacetate
CID 87298251
methyl (2S)-2-(hydroxyamino)-3-(4-phenylmethoxyphenyl)propanoate
CID 10968626
methyl (2R)-2-[(4-bromophenyl)sulfonylamino]-2-(4-phenylmethoxyphenyl)acetate
CID 154634382
methyl 3-hydroxy-2-methoxy-3-(4-phenylmethoxyphenyl)propanoate
CID 18443703
methyl 2-(phenylmethoxycarbonylamino)-2-(4-phenylmethoxyphenyl)acetate
CID 90753894
methyl (2S,3S)-3-amino-2-hydroxy-4-(4-phenylmethoxyphenyl)butanoate
CID 10041390
methyl 2-naphthalen-1-yl-2-phenylmethoxyacetate
CID 20726922

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate?
The IUPAC name of methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate (CID 66721888) is methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate.
What is the SMILES notation for methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate?
The canonical SMILES for methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate is COC(=O)C(OCc1ccc(OCc2ccccc2)cc1)c1cccc(Br)c1.
What is the InChIKey of methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate?
The InChIKey is LHICXCOHOQLIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO4/c1-26-23(25)22(19-8-5-9-20(24)14-19)28-16-18-10-12-21(13-11-18)27-15-17-6-3-2-4-7-17/h2-14,22H,15-16H2,1H3.
What are the key properties of methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate?
methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate has a molecular weight of 441.32 g/mol, XLogP of 5.46, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-bromophenyl)-2-[(4-phenylmethoxyphenyl)methoxy]acetate is sourced from PubChem (CID 66721888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).