(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate

C22H19BrO4 — CID 126187152

IUPAC(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrO4/c1-25-20-4-2-3-5-21(20)26-14-16-6-10-18(11-7-16)22(24)27-15-17-8-12-19(23)13-9-17/h2-13H,14-15H2,1H3
InChIKeyTYCJCUJEPNXQTB-UHFFFAOYSA-N
MW427.29 g/mol
LogP5.39
Rot. Bonds7

About (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate

(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate (PubChem CID 126187152) has the molecular formula C22H19BrO4 and a molecular weight of 427.29 g/mol. Its IUPAC name is (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
PubChem CID126187152
Molecular FormulaC22H19BrO4
Molecular Weight427.29 g/mol
Exact Mass426.05
IUPAC Name(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
SMILESCOc1ccccc1OCc1ccc(C(=O)OCc2ccc(Br)cc2)cc1
InChIInChI=1S/C22H19BrO4/c1-25-20-4-2-3-5-21(20)26-14-16-6-10-18(11-7-16)22(24)27-15-17-8-12-19(23)13-9-17/h2-13H,14-15H2,1H3
InChIKeyTYCJCUJEPNXQTB-UHFFFAOYSA-N
XLogP5.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.29
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl 4-bromobenzoate
CID 603177
(2,4-dichlorophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186183
4-[(4-bromophenyl)methoxy]-3-methoxybenzoate
CID 8706948
(4-bromophenyl)methyl 4-[(2,4-dichlorophenyl)methoxy]-3-methoxybenzoate
CID 4031936
(3,4,5-trimethoxyphenyl)methyl 4-(phenoxymethyl)benzoate
CID 9095553
(4-bromophenyl)methyl 4-(methylamino)benzoate
CID 104698988
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
[2-(2-methoxyphenyl)-2-oxoethyl] 4-bromobenzoate
CID 2357062
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
[(1S)-2-oxo-1,2-diphenylethyl] 4-[(2-methoxyphenoxy)methyl]benzoate
CID 126186245
(4-nitrophenyl)methyl 3-methoxy-4-phenylmethoxybenzoate
CID 2454256
4-O-[(4-bromophenyl)methyl] 1-O-butyl benzene-1,4-dicarboxylate
CID 91733678

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate?
The IUPAC name of (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate (CID 126187152) is (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate.
What is the SMILES notation for (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate?
The canonical SMILES for (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate is COc1ccccc1OCc1ccc(C(=O)OCc2ccc(Br)cc2)cc1.
What is the InChIKey of (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate?
The InChIKey is TYCJCUJEPNXQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrO4/c1-25-20-4-2-3-5-21(20)26-14-16-6-10-18(11-7-16)22(24)27-15-17-8-12-19(23)13-9-17/h2-13H,14-15H2,1H3.
What are the key properties of (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate?
(4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate has a molecular weight of 427.29 g/mol, XLogP of 5.39, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 4-[(2-methoxyphenoxy)methyl]benzoate is sourced from PubChem (CID 126187152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).