1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone

C18H21O2P — CID 13301418

IUPAC1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone
SMILESCCCCP(=O)(c1ccccc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C18H21O2P/c1-3-4-14-21(20,17-8-6-5-7-9-17)18-12-10-16(11-13-18)15(2)19/h5-13H,3-4,14H2,1-2H3
InChIKeySCBMSPAEZWVWOL-UHFFFAOYSA-N
MW300.34 g/mol
LogP4.00
Rot. Bonds6

About 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone

1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone (PubChem CID 13301418) has the molecular formula C18H21O2P and a molecular weight of 300.34 g/mol. Its IUPAC name is 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone
PubChem CID13301418
Molecular FormulaC18H21O2P
Molecular Weight300.34 g/mol
Exact Mass300.13
IUPAC Name1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone
SMILESCCCCP(=O)(c1ccccc1)c1ccc(C(C)=O)cc1
InChIInChI=1S/C18H21O2P/c1-3-4-14-21(20,17-8-6-5-7-9-17)18-12-10-16(11-13-18)15(2)19/h5-13H,3-4,14H2,1-2H3
InChIKeySCBMSPAEZWVWOL-UHFFFAOYSA-N
XLogP4.00
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[butyl(phenyl)phosphoryl]-4-chlorobenzene
CID 134968040
hexane;1-phenylethanone
CID 160797049
[butyl(phenyl)phosphoryl]-[2-[butyl(phenyl)phosphoryl]carbonylphenyl]methanone
CID 58825409
1-[butyl(phenyl)phosphoryl]-2-methoxybenzene
CID 14663612
butyl(phenyl)phosphinate
CID 51386598
1-dibutylphosphorylbutane;diphenylphosphorylbenzene
CID 174710140
1-(cyclotetradecaheptaenyl)ethanone
CID 90871438
3-[(3-aminophenyl)-butylphosphoryl]aniline
CID 14008177
butyl hydrogen carbonate;1-phenylethanone
CID 161206169
pentan-2-one;1-phenylethanone
CID 142883835
[6-methoxyhexyl(phenyl)phosphoryl]benzene
CID 141463056
2-deuterio-4-diphenylphosphorylbutan-1-ol
CID 11460046

Frequently Asked Questions

What is the IUPAC name of 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone?
The IUPAC name of 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone (CID 13301418) is 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone?
The canonical SMILES for 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone is CCCCP(=O)(c1ccccc1)c1ccc(C(C)=O)cc1.
What is the InChIKey of 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone?
The InChIKey is SCBMSPAEZWVWOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21O2P/c1-3-4-14-21(20,17-8-6-5-7-9-17)18-12-10-16(11-13-18)15(2)19/h5-13H,3-4,14H2,1-2H3.
What are the key properties of 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone?
1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone has a molecular weight of 300.34 g/mol, XLogP of 4.00, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[butyl(phenyl)phosphoryl]phenyl]ethanone is sourced from PubChem (CID 13301418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).