benzhydryl 2-bromopentanoate

C18H19BrO2 — CID 19603754

IUPACbenzhydryl 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19BrO2/c1-2-9-16(19)18(20)21-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3
InChIKeyNEWJCBFTUGUTTB-UHFFFAOYSA-N
MW347.25 g/mol
LogP4.88
Rot. Bonds6

About benzhydryl 2-bromopentanoate

benzhydryl 2-bromopentanoate (PubChem CID 19603754) has the molecular formula C18H19BrO2 and a molecular weight of 347.25 g/mol. Its IUPAC name is benzhydryl 2-bromopentanoate.

Molecular Properties

Compound Namebenzhydryl 2-bromopentanoate
PubChem CID19603754
Molecular FormulaC18H19BrO2
Molecular Weight347.25 g/mol
Exact Mass346.06
IUPAC Namebenzhydryl 2-bromopentanoate
SMILESCCCC(Br)C(=O)OC(c1ccccc1)c1ccccc1
InChIInChI=1S/C18H19BrO2/c1-2-9-16(19)18(20)21-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3
InChIKeyNEWJCBFTUGUTTB-UHFFFAOYSA-N
XLogP4.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 54.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

benzhydryl (2R)-2-bromo-3-hydroxypropanoate
CID 125496353
benzhydryl (2S)-2-bromopropanoate
CID 124603852
benzhydryl (2S)-2-bromo-3-[tert-butyl(dimethyl)silyl]oxypropanoate
CID 153349520
benzhydryl 2,2-dihydroxyacetate
CID 11076121
ethane;propan-2-yl 2-phenylpentanoate
CID 145424000
ethyl 2-benzhydryloxypentanoate
CID 22159721
benzhydryl (2R)-2-chloropropanoate
CID 14524946
benzhydryl (2S)-2-hydroxy-4-methylpentanoate
CID 10266710
benzhydryl 2,2-dichloroacetate
CID 102144827
benzhydryl acetate;hydrazine
CID 122610283
3-benzhydryloxy-3-oxo-2-phenylpropanoic acid
CID 12907537
benzhydryl (E)-2-methyloct-3-enoate
CID 70209962

Frequently Asked Questions

What is the IUPAC name of benzhydryl 2-bromopentanoate?
The IUPAC name of benzhydryl 2-bromopentanoate (CID 19603754) is benzhydryl 2-bromopentanoate.
What is the SMILES notation for benzhydryl 2-bromopentanoate?
The canonical SMILES for benzhydryl 2-bromopentanoate is CCCC(Br)C(=O)OC(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydryl 2-bromopentanoate?
The InChIKey is NEWJCBFTUGUTTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BrO2/c1-2-9-16(19)18(20)21-17(14-10-5-3-6-11-14)15-12-7-4-8-13-15/h3-8,10-13,16-17H,2,9H2,1H3.
What are the key properties of benzhydryl 2-bromopentanoate?
benzhydryl 2-bromopentanoate has a molecular weight of 347.25 g/mol, XLogP of 4.88, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydryl 2-bromopentanoate is sourced from PubChem (CID 19603754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).