ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol

C28H41O3P — CID 159602454

IUPACethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
SMILESCC.CC.CC.CC.CC(c1ccccc1O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C20H17O3P.4C2H6/c1-14(15-8-2-5-11-18(15)21)24(22)20-13-7-4-10-17(20)16-9-3-6-12-19(16)23-24;4*1-2/h2-14,21H,1H3;4*1-2H3
InChIKeyMLQRKILATHPNQS-UHFFFAOYSA-N
MW456.61 g/mol
LogP9.22
Rot. Bonds2

About ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol

ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol (PubChem CID 159602454) has the molecular formula C28H41O3P and a molecular weight of 456.61 g/mol. Its IUPAC name is ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol.

Molecular Properties

Compound Nameethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
PubChem CID159602454
Molecular FormulaC28H41O3P
Molecular Weight456.61 g/mol
Exact Mass456.28
IUPAC Nameethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol
SMILESCC.CC.CC.CC.CC(c1ccccc1O)P1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C20H17O3P.4C2H6/c1-14(15-8-2-5-11-18(15)21)24(22)20-13-7-4-10-17(20)16-9-3-6-12-19(16)23-24;4*1-2/h2-14,21H,1H3;4*1-2H3
InChIKeyMLQRKILATHPNQS-UHFFFAOYSA-N
XLogP9.22
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.61
LogP ≤ 59.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 20662902
4-[[4-hydroxy-3-[(4-hydroxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenyl]methyl]-2-[(4-hydroxyphenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]phenol
CID 149359269
6-butan-2-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 71018079
2,2-dimethyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propan-1-ol
CID 14686892
[3-[hydroxy-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]naphthalen-2-yl]-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 126498091
6-hexan-3-ylbenzo[c][2,1]benzoxaphosphinine 6-oxide
CID 130416777
furan-2-yl-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 14686894
N-butyl-N-[2-methyl-1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)propyl]hydroxylamine
CID 146515346
6-[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)butyl]benzo[c][2,1]benzoxaphosphinine 6-oxide
CID 122684857
6-methylbenzo[c][2,1]benzoxaphosphinine 6-oxide;1,4-xylene
CID 158354295
2-[anilino-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]-4,6-dimethylphenol
CID 102498328
(3-chlorophenyl)-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methanol
CID 14686914

Frequently Asked Questions

What is the IUPAC name of ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The IUPAC name of ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol (CID 159602454) is ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol.
What is the SMILES notation for ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The canonical SMILES for ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol is CC.CC.CC.CC.CC(c1ccccc1O)P1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
The InChIKey is MLQRKILATHPNQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17O3P.4C2H6/c1-14(15-8-2-5-11-18(15)21)24(22)20-13-7-4-10-17(20)16-9-3-6-12-19(16)23-24;4*1-2/h2-14,21H,1H3;4*1-2H3.
What are the key properties of ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol?
ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol has a molecular weight of 456.61 g/mol, XLogP of 9.22, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[1-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]phenol is sourced from PubChem (CID 159602454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).