butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

C19H21O4P — CID 102209257

IUPACbutyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C19H21O4P/c1-2-3-13-22-19(20)12-14-24(21)18-11-7-5-9-16(18)15-8-4-6-10-17(15)23-24/h4-11H,2-3,12-14H2,1H3
InChIKeyJBEHRBTVEGZLAF-UHFFFAOYSA-N
MW344.35 g/mol
LogP4.38
Rot. Bonds6

About butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate

butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (PubChem CID 102209257) has the molecular formula C19H21O4P and a molecular weight of 344.35 g/mol. Its IUPAC name is butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.

Molecular Properties

Compound Namebutyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
PubChem CID102209257
Molecular FormulaC19H21O4P
Molecular Weight344.35 g/mol
Exact Mass344.12
IUPAC Namebutyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate
SMILESCCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C19H21O4P/c1-2-3-13-22-19(20)12-14-24(21)18-11-7-5-9-16(18)15-8-4-6-10-17(15)23-24/h4-11H,2-3,12-14H2,1H3
InChIKeyJBEHRBTVEGZLAF-UHFFFAOYSA-N
XLogP4.38
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.35
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Butanedioic acid, 2-((6-oxido-6H-dibenz(c,e)(1,2)oxaphosphorin-6-yl)methyl)-, 1,4-bis(2-hydroxyethyl) ester
CID 112694
Butanedioic acid, 2-[(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]-
CID 6454648
Ethyl Di-o-tolylphosphonoacetate
CID 10593815
2-(6-Oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)butanedioic acid
CID 21315957
Ethane-1,2-diol;2-[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]butanedioic acid
CID 170852269
[[(E)-5-acetyloxy-4-methylpent-3-enyl]-(2-propan-2-ylphenoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
CID 172443583
Diethyl (2-phenylphenyl) phosphate
CID 54478684
(6S)-6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 66809959
6h-Dibenz[c,e][1,2]oxaphosphorin-6-propanoic acid
CID 117914307
6-(2-Dimethoxyphosphorylethyl)benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 132915788
6-Prop-2-enylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 11736953
6-(Decyloxy)-6H-dibenzo[c,e][1,2]oxaphosphinine
CID 22022713

Frequently Asked Questions

What is the IUPAC name of butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The IUPAC name of butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate (CID 102209257) is butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate.
What is the SMILES notation for butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The canonical SMILES for butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is CCCCOC(=O)CCP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
The InChIKey is JBEHRBTVEGZLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21O4P/c1-2-3-13-22-19(20)12-14-24(21)18-11-7-5-9-16(18)15-8-4-6-10-17(15)23-24/h4-11H,2-3,12-14H2,1H3.
What are the key properties of butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate?
butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate has a molecular weight of 344.35 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propanoate is sourced from PubChem (CID 102209257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).