benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate

C46H42Br2O6 — CID 129250544

IUPACbenzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1.O=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1
InChIInChI=1S/2C23H21BrO3/c2*24-20-14-11-17(12-15-20)13-16-21(25)23(26)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h2*1-12,14-15,21-22,25H,13,16H2
InChIKeyBOKFGLJHVODZIE-UHFFFAOYSA-N
MW850.64 g/mol
LogP10.15
Rot. Bonds14

About benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate

benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate (PubChem CID 129250544) has the molecular formula C46H42Br2O6 and a molecular weight of 850.64 g/mol. Its IUPAC name is benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate.

Molecular Properties

Compound Namebenzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate
PubChem CID129250544
Molecular FormulaC46H42Br2O6
Molecular Weight850.64 g/mol
Exact Mass848.13
IUPAC Namebenzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate
SMILESO=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1.O=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1
InChIInChI=1S/2C23H21BrO3/c2*24-20-14-11-17(12-15-20)13-16-21(25)23(26)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h2*1-12,14-15,21-22,25H,13,16H2
InChIKeyBOKFGLJHVODZIE-UHFFFAOYSA-N
XLogP10.15
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.64
LogP ≤ 510.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl 2,2-dihydroxyacetate
CID 11076121
methyl (2R)-2-hydroxy-4-phenylbutanoate
CID 10878023
1-bromo-4-(3-bromo-3-phenylpropyl)benzene
CID 63471599
ethyl (2R)-2-hydroxy-4-phenylbutanoate
CID 2733848
benzhydryl 4-[(4-bromophenoxy)methyl]benzoate
CID 126182392
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl 2-bromopentanoate
CID 19603754
N,2-dihydroxy-4-phenylbutanamide
CID 11458241
2-bromo-4-(4-bromophenyl)butanoic acid
CID 84604623
benzhydryl (2S)-2-bromopropanoate
CID 124603852

Frequently Asked Questions

What is the IUPAC name of benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate?
The IUPAC name of benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate (CID 129250544) is benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate.
What is the SMILES notation for benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate?
The canonical SMILES for benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate is O=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1.O=C(OC(c1ccccc1)c1ccccc1)C(O)CCc1ccc(Br)cc1.
What is the InChIKey of benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate?
The InChIKey is BOKFGLJHVODZIE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21BrO3/c2*24-20-14-11-17(12-15-20)13-16-21(25)23(26)27-22(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h2*1-12,14-15,21-22,25H,13,16H2.
What are the key properties of benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate?
benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate has a molecular weight of 850.64 g/mol, XLogP of 10.15, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 4-(4-bromophenyl)-2-hydroxybutanoate is sourced from PubChem (CID 129250544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).