[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate

C40H49O8P — CID 101428101

IUPAC[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate
SMILESO=C(CCCCCCCCC1CO1)Oc1ccc(OC(=O)CCCCCCCCC2CO2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C40H49O8P/c41-39(23-11-7-3-1-5-9-17-31-28-44-31)46-30-25-26-36(47-40(42)24-12-8-4-2-6-10-18-32-29-45-32)38(27-30)49(43)37-22-16-14-20-34(37)33-19-13-15-21-35(33)48-49/h13-16,19-22,25-27,31-32H,1-12,17-18,23-24,28-29H2
InChIKeyBXBIQYSSCLYJSM-UHFFFAOYSA-N
MW688.80 g/mol
LogP8.82
Rot. Bonds21

About [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate

[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate (PubChem CID 101428101) has the molecular formula C40H49O8P and a molecular weight of 688.80 g/mol. Its IUPAC name is [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate.

Molecular Properties

Compound Name[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate
PubChem CID101428101
Molecular FormulaC40H49O8P
Molecular Weight688.80 g/mol
Exact Mass688.32
IUPAC Name[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate
SMILESO=C(CCCCCCCCC1CO1)Oc1ccc(OC(=O)CCCCCCCCC2CO2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1
InChIInChI=1S/C40H49O8P/c41-39(23-11-7-3-1-5-9-17-31-28-44-31)46-30-25-26-36(47-40(42)24-12-8-4-2-6-10-18-32-29-45-32)38(27-30)49(43)37-22-16-14-20-34(37)33-19-13-15-21-35(33)48-49/h13-16,19-22,25-27,31-32H,1-12,17-18,23-24,28-29H2
InChIKeyBXBIQYSSCLYJSM-UHFFFAOYSA-N
XLogP8.82
TPSA103.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.80
LogP ≤ 58.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-oxochromen-7-yl) 9-(oxiran-2-yl)nonanoate
CID 11772300
1-[6-(2-hydroxy-3-phenoxypropoxy)-8-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)naphthalen-2-yl]oxy-3-phenoxypropan-2-ol;tetrakis(2-(phenoxymethyl)oxirane);propane
CID 160852317
[8,9-di(octanoyloxy)-6H-benzo[c]chromen-3-yl] octanoate
CID 164735723
6-[4-[2-[4-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl]ethyl]phenyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 145489714
[4-[[4-[4-[2-[4-[4-[4-[3,5-dimethyl-4-[2-methyl-1-[4-[4-[[4-(2-methylprop-2-enoyloxy)-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenoxy]methyl]phenyl]phenyl]propan-2-yl]oxyphenoxy]-2,3,5-trimethylphenyl]-2,3,6-trimethylphenoxy]-2,6-dimethylphenoxy]-2-methylpropyl]phenyl]phenyl]methoxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 2-methylprop-2-enoate
CID 126736465
4-[4-[[4-[4-[bis(oxiran-2-ylmethyl)amino]phenoxy]phenyl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenoxy]-N,N-bis(oxiran-2-ylmethyl)aniline
CID 59140808
7-methyl-2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)anthracene-1,4-diol
CID 59523801
diphenyl nonanedioate
CID 18428919
1,3-benzodioxol-5-yl 6-(1,3-benzodioxol-5-yloxy)hexanoate
CID 155681721
8-naphthalen-2-yloxy-8-oxooctanoic acid
CID 70617046
[3,6,7,10,11-pentakis[[4-[6-(oxiran-2-yl)hexoxy]benzoyl]oxy]triphenylen-2-yl] 4-[6-(oxiran-2-yl)hexoxy]benzoate
CID 101414195
bis(3,4-dihydroxyphenyl) heptanedioate
CID 139661214

Frequently Asked Questions

What is the IUPAC name of [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate?
The IUPAC name of [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate (CID 101428101) is [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate.
What is the SMILES notation for [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate?
The canonical SMILES for [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate is O=C(CCCCCCCCC1CO1)Oc1ccc(OC(=O)CCCCCCCCC2CO2)c(P2(=O)Oc3ccccc3-c3ccccc32)c1.
What is the InChIKey of [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate?
The InChIKey is BXBIQYSSCLYJSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H49O8P/c41-39(23-11-7-3-1-5-9-17-31-28-44-31)46-30-25-26-36(47-40(42)24-12-8-4-2-6-10-18-32-29-45-32)38(27-30)49(43)37-22-16-14-20-34(37)33-19-13-15-21-35(33)48-49/h13-16,19-22,25-27,31-32H,1-12,17-18,23-24,28-29H2.
What are the key properties of [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate?
[4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate has a molecular weight of 688.80 g/mol, XLogP of 8.82, 21 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[9-(oxiran-2-yl)nonanoyloxy]-3-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)phenyl] 9-(oxiran-2-yl)nonanoate is sourced from PubChem (CID 101428101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).