methyl 3-bromo-4-phenylmethoxybenzoate

C15H13BrO3 — CID 23111814

IUPACmethyl 3-bromo-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPYDCHQSFLBMHLD-UHFFFAOYSA-N
MW321.17 g/mol
LogP3.81
Rot. Bonds4

About methyl 3-bromo-4-phenylmethoxybenzoate

methyl 3-bromo-4-phenylmethoxybenzoate (PubChem CID 23111814) has the molecular formula C15H13BrO3 and a molecular weight of 321.17 g/mol. Its IUPAC name is methyl 3-bromo-4-phenylmethoxybenzoate.

Molecular Properties

Compound Namemethyl 3-bromo-4-phenylmethoxybenzoate
PubChem CID23111814
Molecular FormulaC15H13BrO3
Molecular Weight321.17 g/mol
Exact Mass320.00
IUPAC Namemethyl 3-bromo-4-phenylmethoxybenzoate
SMILESCOC(=O)c1ccc(OCc2ccccc2)c(Br)c1
InChIInChI=1S/C15H13BrO3/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChIKeyPYDCHQSFLBMHLD-UHFFFAOYSA-N
XLogP3.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 171484206
ethyl 3-bromo-4-phenylmethoxybenzoate
CID 54793242
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170
1-(3-bromo-4-phenylmethoxyphenyl)propan-1-one
CID 177405954
N,N-dimethylmethanamine;methyl 3-methoxy-4-phenylmethoxybenzoate
CID 145103744
methyl 3-bromo-4-(2-phenoxyethoxy)benzoate
CID 54793322
methyl 3-acetyl-4-phenylmethoxybenzoate
CID 22101033
methyl 3,5-dibromo-4-[(E)-2-(2-phenylmethoxyphenyl)ethenyl]benzoate
CID 18973794
methyl 4-azido-3-bromo-5-phenylmethoxybenzoate
CID 169325430
(4-methoxyphenyl)methyl 3-bromo-4-[(4-methoxyphenyl)methoxy]benzoate
CID 142526842
methyl 3-(1,3-dioxol-2-yl)-4-phenylmethoxybenzoate
CID 178077070
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-4-phenylmethoxybenzoate?
The IUPAC name of methyl 3-bromo-4-phenylmethoxybenzoate (CID 23111814) is methyl 3-bromo-4-phenylmethoxybenzoate.
What is the SMILES notation for methyl 3-bromo-4-phenylmethoxybenzoate?
The canonical SMILES for methyl 3-bromo-4-phenylmethoxybenzoate is COC(=O)c1ccc(OCc2ccccc2)c(Br)c1.
What is the InChIKey of methyl 3-bromo-4-phenylmethoxybenzoate?
The InChIKey is PYDCHQSFLBMHLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrO3/c1-18-15(17)12-7-8-14(13(16)9-12)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3.
What are the key properties of methyl 3-bromo-4-phenylmethoxybenzoate?
methyl 3-bromo-4-phenylmethoxybenzoate has a molecular weight of 321.17 g/mol, XLogP of 3.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-4-phenylmethoxybenzoate is sourced from PubChem (CID 23111814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).