methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate

C18H17BrO4 — CID 166874391

IUPACmethyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(=O)COCc1ccc(C)cc1
InChIInChI=1S/C18H17BrO4/c1-12-3-5-13(6-4-12)10-23-11-17(20)16-9-14(19)7-8-15(16)18(21)22-2/h3-9H,10-11H2,1-2H3
InChIKeyUWOCIWXAKWCSAX-UHFFFAOYSA-N
MW377.23 g/mol
LogP3.94
Rot. Bonds6

About methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate

methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate (PubChem CID 166874391) has the molecular formula C18H17BrO4 and a molecular weight of 377.23 g/mol. Its IUPAC name is methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate
PubChem CID166874391
Molecular FormulaC18H17BrO4
Molecular Weight377.23 g/mol
Exact Mass376.03
IUPAC Namemethyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate
SMILESCOC(=O)c1ccc(Br)cc1C(=O)COCc1ccc(C)cc1
InChIInChI=1S/C18H17BrO4/c1-12-3-5-13(6-4-12)10-23-11-17(20)16-9-14(19)7-8-15(16)18(21)22-2/h3-9H,10-11H2,1-2H3
InChIKeyUWOCIWXAKWCSAX-UHFFFAOYSA-N
XLogP3.94
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.23
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromo-2-chlorophenyl)-2-phenylmethoxyethanone
CID 146010879
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495
methyl 5-bromo-2-[(4-methylphenyl)carbamoylamino]benzoate
CID 1323538
methyl 2-(3-bromopropanoyl)-4-methylbenzoate
CID 134633943
1-bromo-3-[(4-methylphenyl)methoxy]propan-2-one
CID 170561700
methyl 4-bromo-2-(2-bromopropanoyl)benzoate
CID 134649731
N',N'-dimethyl-2-[(4-methylphenyl)methoxy]acetohydrazide
CID 116847839
methyl 4-amino-2-[(4-methylphenyl)methoxy]benzoate
CID 106955007
methyl 5-bromo-2-[[2-(2,4-dimethylphenoxy)acetyl]amino]benzoate
CID 19168737
methyl 4-bromo-2-(2-chloropropanoyl)benzoate
CID 134648660
methyl 4-bromo-2-(1-isocyanoethenyl)benzoate
CID 176795412
methyl 2-amino-5-bromobenzoate;hydrobromide
CID 162716594

Frequently Asked Questions

What is the IUPAC name of methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate?
The IUPAC name of methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate (CID 166874391) is methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate.
What is the SMILES notation for methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate?
The canonical SMILES for methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate is COC(=O)c1ccc(Br)cc1C(=O)COCc1ccc(C)cc1.
What is the InChIKey of methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate?
The InChIKey is UWOCIWXAKWCSAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrO4/c1-12-3-5-13(6-4-12)10-23-11-17(20)16-9-14(19)7-8-15(16)18(21)22-2/h3-9H,10-11H2,1-2H3.
What are the key properties of methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate?
methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate has a molecular weight of 377.23 g/mol, XLogP of 3.94, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-bromo-2-[2-[(4-methylphenyl)methoxy]acetyl]benzoate is sourced from PubChem (CID 166874391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).