(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate

C26H19BrO4 — CID 126190799

IUPAC(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H19BrO4/c27-23-11-13-24(14-12-23)30-16-18-5-7-20(8-6-18)26(29)31-17-25(28)22-10-9-19-3-1-2-4-21(19)15-22/h1-15H,16-17H2
InChIKeyYYPZLFWBGBWPIM-UHFFFAOYSA-N
MW475.34 g/mol
LogP6.22
Rot. Bonds7

About (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate

(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126190799) has the molecular formula C26H19BrO4 and a molecular weight of 475.34 g/mol. Its IUPAC name is (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Name(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126190799
Molecular FormulaC26H19BrO4
Molecular Weight475.34 g/mol
Exact Mass474.05
IUPAC Name(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1
InChIInChI=1S/C26H19BrO4/c27-23-11-13-24(14-12-23)30-16-18-5-7-20(8-6-18)26(29)31-17-25(28)22-10-9-19-3-1-2-4-21(19)15-22/h1-15H,16-17H2
InChIKeyYYPZLFWBGBWPIM-UHFFFAOYSA-N
XLogP6.22
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.34
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[2-(3,4-dichlorophenyl)-2-oxoethyl] 4-[(4-bromophenoxy)methyl]benzoate
CID 126186853
[2-(3,4-difluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7239747
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7221943
[2-(4-fluorophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 7625196
[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] 4-phenylmethoxybenzoate
CID 7547952
(2-amino-2-oxoethyl) 4-phenylmethoxybenzoate
CID 2607609
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-(phenoxymethyl)benzoate
CID 7239727
[2-(4-bromophenyl)-2-oxoethyl] 4-ethylbenzoate
CID 874966
(2-naphthalen-2-yl-2-oxoethyl) 3,4,5-trimethoxybenzoate
CID 40612973
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939

Frequently Asked Questions

What is the IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate (CID 126190799) is (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate is O=C(COC(=O)c1ccc(COc2ccc(Br)cc2)cc1)c1ccc2ccccc2c1.
What is the InChIKey of (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is YYPZLFWBGBWPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrO4/c27-23-11-13-24(14-12-23)30-16-18-5-7-20(8-6-18)26(29)31-17-25(28)22-10-9-19-3-1-2-4-21(19)15-22/h1-15H,16-17H2.
What are the key properties of (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate?
(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 475.34 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126190799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).