4-[3-(4-butoxyphenyl)phenyl]butan-2-one

C20H24O2 — CID 167259415

IUPAC4-[3-(4-butoxyphenyl)phenyl]butan-2-one
SMILESCCCCOc1ccc(-c2cccc(CCC(C)=O)c2)cc1
InChIInChI=1S/C20H24O2/c1-3-4-14-22-20-12-10-18(11-13-20)19-7-5-6-17(15-19)9-8-16(2)21/h5-7,10-13,15H,3-4,8-9,14H2,1-2H3
InChIKeyRNFFBFUFTQSJJJ-UHFFFAOYSA-N
MW296.41 g/mol
LogP5.05
Rot. Bonds8

About 4-[3-(4-butoxyphenyl)phenyl]butan-2-one

4-[3-(4-butoxyphenyl)phenyl]butan-2-one (PubChem CID 167259415) has the molecular formula C20H24O2 and a molecular weight of 296.41 g/mol. Its IUPAC name is 4-[3-(4-butoxyphenyl)phenyl]butan-2-one.

Molecular Properties

Compound Name4-[3-(4-butoxyphenyl)phenyl]butan-2-one
PubChem CID167259415
Molecular FormulaC20H24O2
Molecular Weight296.41 g/mol
Exact Mass296.18
IUPAC Name4-[3-(4-butoxyphenyl)phenyl]butan-2-one
SMILESCCCCOc1ccc(-c2cccc(CCC(C)=O)c2)cc1
InChIInChI=1S/C20H24O2/c1-3-4-14-22-20-12-10-18(11-13-20)19-7-5-6-17(15-19)9-8-16(2)21/h5-7,10-13,15H,3-4,8-9,14H2,1-2H3
InChIKeyRNFFBFUFTQSJJJ-UHFFFAOYSA-N
XLogP5.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500296.41
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(4-pentoxyphenyl)butan-2-one
CID 19885189
4-[3-(3,5-difluorophenyl)phenyl]butan-2-one
CID 82541152
ethane;6-(3-propoxyphenyl)hexan-2-one
CID 157048681
6-(4-butylphenoxy)hexan-2-one
CID 115492852
butyl acetate;4-phenylbutan-2-one
CID 174875943
4-[4-(4-methyloct-3-enoxy)phenyl]butan-2-one
CID 170157032
4-(3-quinolin-6-ylphenyl)butan-2-one
CID 82540933
4-[3-[2-(ethylamino)ethoxy]phenyl]butan-2-one;molecular hydrogen
CID 142365474
4-[4-(5-chloropentoxy)phenyl]butan-2-one
CID 43168524
4-[3-[3-[amino(hydroxy)methyl]phenyl]phenyl]butan-2-one
CID 82541862
ethane;4-[3-[2-(phosphanylamino)ethoxy]phenyl]butan-2-one
CID 142368969
[4-[3-[4-[4-(4-hexadecoxybenzoyl)oxybenzoyl]oxyphenyl]phenoxy]carbonylphenyl] 4-octoxybenzoate
CID 102071980

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-butoxyphenyl)phenyl]butan-2-one?
The IUPAC name of 4-[3-(4-butoxyphenyl)phenyl]butan-2-one (CID 167259415) is 4-[3-(4-butoxyphenyl)phenyl]butan-2-one.
What is the SMILES notation for 4-[3-(4-butoxyphenyl)phenyl]butan-2-one?
The canonical SMILES for 4-[3-(4-butoxyphenyl)phenyl]butan-2-one is CCCCOc1ccc(-c2cccc(CCC(C)=O)c2)cc1.
What is the InChIKey of 4-[3-(4-butoxyphenyl)phenyl]butan-2-one?
The InChIKey is RNFFBFUFTQSJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O2/c1-3-4-14-22-20-12-10-18(11-13-20)19-7-5-6-17(15-19)9-8-16(2)21/h5-7,10-13,15H,3-4,8-9,14H2,1-2H3.
What are the key properties of 4-[3-(4-butoxyphenyl)phenyl]butan-2-one?
4-[3-(4-butoxyphenyl)phenyl]butan-2-one has a molecular weight of 296.41 g/mol, XLogP of 5.05, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-butoxyphenyl)phenyl]butan-2-one is sourced from PubChem (CID 167259415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).