benzhydryl 4-[(4-bromophenoxy)methyl]benzoate

C27H21BrO3 — CID 126182392

IUPACbenzhydryl 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H21BrO3/c28-24-15-17-25(18-16-24)30-19-20-11-13-23(14-12-20)27(29)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,19H2
InChIKeyHTFASNNPRPSJPC-UHFFFAOYSA-N
MW473.37 g/mol
LogP6.97
Rot. Bonds7

About benzhydryl 4-[(4-bromophenoxy)methyl]benzoate

benzhydryl 4-[(4-bromophenoxy)methyl]benzoate (PubChem CID 126182392) has the molecular formula C27H21BrO3 and a molecular weight of 473.37 g/mol. Its IUPAC name is benzhydryl 4-[(4-bromophenoxy)methyl]benzoate.

Molecular Properties

Compound Namebenzhydryl 4-[(4-bromophenoxy)methyl]benzoate
PubChem CID126182392
Molecular FormulaC27H21BrO3
Molecular Weight473.37 g/mol
Exact Mass472.07
IUPAC Namebenzhydryl 4-[(4-bromophenoxy)methyl]benzoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)c1ccc(COc2ccc(Br)cc2)cc1
InChIInChI=1S/C27H21BrO3/c28-24-15-17-25(18-16-24)30-19-20-11-13-23(14-12-20)27(29)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,19H2
InChIKeyHTFASNNPRPSJPC-UHFFFAOYSA-N
XLogP6.97
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.37
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

propan-2-yl 4-(phenoxymethyl)benzoate
CID 55357147
4-[(4-bromophenyl)methoxy]benzoic acid
CID 8706939
[2-(4-bromophenyl)-2-oxoethyl] 4-(phenoxymethyl)benzoate
CID 18276849
[(1R)-2-(4-methylphenyl)-2-oxo-1-phenylethyl] 4-[(4-methylphenoxy)methyl]benzoate
CID 126185857
(4-bromo-2-fluorophenyl) 4-phenylmethoxybenzoate
CID 20586871
(2-naphthalen-2-yl-2-oxoethyl) 4-[(4-bromophenoxy)methyl]benzoate
CID 126190799
propan-2-yl 4-[(4-chlorophenyl)methoxy]benzoate
CID 82186223
[(2R)-1-methoxy-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 14985162
propan-2-yl 4-[(4-bromobenzoyl)oxymethyl]benzoate
CID 1305384
benzyl 4-bromobenzoate
CID 603177
benzhydryl 4-[(carbamoylamino)methyl]benzoate
CID 51151702
[(2S)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 4-phenylmethoxybenzoate
CID 7222135

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-[(4-bromophenoxy)methyl]benzoate?
The IUPAC name of benzhydryl 4-[(4-bromophenoxy)methyl]benzoate (CID 126182392) is benzhydryl 4-[(4-bromophenoxy)methyl]benzoate.
What is the SMILES notation for benzhydryl 4-[(4-bromophenoxy)methyl]benzoate?
The canonical SMILES for benzhydryl 4-[(4-bromophenoxy)methyl]benzoate is O=C(OC(c1ccccc1)c1ccccc1)c1ccc(COc2ccc(Br)cc2)cc1.
What is the InChIKey of benzhydryl 4-[(4-bromophenoxy)methyl]benzoate?
The InChIKey is HTFASNNPRPSJPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21BrO3/c28-24-15-17-25(18-16-24)30-19-20-11-13-23(14-12-20)27(29)31-26(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-18,26H,19H2.
What are the key properties of benzhydryl 4-[(4-bromophenoxy)methyl]benzoate?
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate has a molecular weight of 473.37 g/mol, XLogP of 6.97, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-[(4-bromophenoxy)methyl]benzoate is sourced from PubChem (CID 126182392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).