[2-(4-bromobutoxy)phenyl]-phenylmethanone

C17H17BrO2 — CID 12660376

IUPAC[2-(4-bromobutoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1OCCCCBr
InChIInChI=1S/C17H17BrO2/c18-12-6-7-13-20-16-11-5-4-10-15(16)17(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyPOIPJGGQKLAGBY-UHFFFAOYSA-N
MW333.22 g/mol
LogP4.47
Rot. Bonds7

About [2-(4-bromobutoxy)phenyl]-phenylmethanone

[2-(4-bromobutoxy)phenyl]-phenylmethanone (PubChem CID 12660376) has the molecular formula C17H17BrO2 and a molecular weight of 333.22 g/mol. Its IUPAC name is [2-(4-bromobutoxy)phenyl]-phenylmethanone.

Molecular Properties

Compound Name[2-(4-bromobutoxy)phenyl]-phenylmethanone
PubChem CID12660376
Molecular FormulaC17H17BrO2
Molecular Weight333.22 g/mol
Exact Mass332.04
IUPAC Name[2-(4-bromobutoxy)phenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccccc1OCCCCBr
InChIInChI=1S/C17H17BrO2/c18-12-6-7-13-20-16-11-5-4-10-15(16)17(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2
InChIKeyPOIPJGGQKLAGBY-UHFFFAOYSA-N
XLogP4.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.22
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-hydroxybutoxy)phenyl]-phenylmethanone
CID 166068572
phenyl-(2-propoxyphenyl)methanone
CID 15556308
6-(2-benzoylphenoxy)hexyl prop-2-enoate
CID 172762769
methyl 2-(4-bromobutoxy)benzoate
CID 11066070
[4-[2-(9-bromononoxy)benzoyl]oxyphenyl] 2-(9-bromononoxy)benzoate
CID 18443744
tert-butyl 2-(6-bromohexoxy)benzoate
CID 166524944
phenyl-(2-prop-2-ynoxyphenyl)methanone
CID 90928602
4-benzoyl-3-butoxybenzoic acid
CID 21440121
(3-decoxy-2-hydroxyphenyl)-phenylmethanone
CID 19898473
(2-hydroxy-3-octoxyphenyl)-phenylmethanone
CID 18769406
[2-[3-[bis(2-hydroxyethyl)amino]propoxymethoxy]phenyl]-phenylmethanone
CID 89415745
2-(5-bromopentoxy)phenol
CID 13197601

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromobutoxy)phenyl]-phenylmethanone?
The IUPAC name of [2-(4-bromobutoxy)phenyl]-phenylmethanone (CID 12660376) is [2-(4-bromobutoxy)phenyl]-phenylmethanone.
What is the SMILES notation for [2-(4-bromobutoxy)phenyl]-phenylmethanone?
The canonical SMILES for [2-(4-bromobutoxy)phenyl]-phenylmethanone is O=C(c1ccccc1)c1ccccc1OCCCCBr.
What is the InChIKey of [2-(4-bromobutoxy)phenyl]-phenylmethanone?
The InChIKey is POIPJGGQKLAGBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrO2/c18-12-6-7-13-20-16-11-5-4-10-15(16)17(19)14-8-2-1-3-9-14/h1-5,8-11H,6-7,12-13H2.
What are the key properties of [2-(4-bromobutoxy)phenyl]-phenylmethanone?
[2-(4-bromobutoxy)phenyl]-phenylmethanone has a molecular weight of 333.22 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromobutoxy)phenyl]-phenylmethanone is sourced from PubChem (CID 12660376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).