benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate

C21H16BrFO3 — CID 122458122

IUPACbenzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrFO3/c22-18-12-20(25-13-15-7-3-1-4-8-15)17(11-19(18)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyDSXLKZSGJZLBNR-UHFFFAOYSA-N
MW415.26 g/mol
LogP5.52
Rot. Bonds6

About benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate

benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate (PubChem CID 122458122) has the molecular formula C21H16BrFO3 and a molecular weight of 415.26 g/mol. Its IUPAC name is benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate.

Molecular Properties

Compound Namebenzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
PubChem CID122458122
Molecular FormulaC21H16BrFO3
Molecular Weight415.26 g/mol
Exact Mass414.03
IUPAC Namebenzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
SMILESO=C(OCc1ccccc1)c1cc(F)c(Br)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrFO3/c22-18-12-20(25-13-15-7-3-1-4-8-15)17(11-19(18)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyDSXLKZSGJZLBNR-UHFFFAOYSA-N
XLogP5.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.26
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-chloro-2-phenylmethoxybenzoate
CID 66989997
1-bromo-4-(chloromethyl)-2-fluoro-5-phenylmethoxybenzene
CID 155588527
4-ethoxycarbonyl-2,5-bis(phenylmethoxy)benzoic acid
CID 156760748
benzyl 2-fluoro-4-methoxybenzoate
CID 103602947
benzyl 4-benzylsulfanyl-2-phenylmethoxybenzoate
CID 10813010
5-fluoro-2-methoxy-4-phenylmethoxybenzoic acid
CID 16754043
benzyl 2,3-difluorobenzoate
CID 62867579
dibenzyl 4-bromobenzene-1,2-dicarboxylate
CID 23134371
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
CID 77174849
benzyl 2-bromo-5-iodobenzoate
CID 59166567
benzyl 4-bromo-2-(2-methoxyethoxy)benzoate
CID 162393059
benzyl 2,5-bis(2,2,2-trifluoroethoxy)benzoate
CID 23390398

Frequently Asked Questions

What is the IUPAC name of benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate?
The IUPAC name of benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate (CID 122458122) is benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate.
What is the SMILES notation for benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate?
The canonical SMILES for benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate is O=C(OCc1ccccc1)c1cc(F)c(Br)cc1OCc1ccccc1.
What is the InChIKey of benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate?
The InChIKey is DSXLKZSGJZLBNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrFO3/c22-18-12-20(25-13-15-7-3-1-4-8-15)17(11-19(18)23)21(24)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate?
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate has a molecular weight of 415.26 g/mol, XLogP of 5.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate is sourced from PubChem (CID 122458122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).