1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

C34H31N3O8P2 — CID 155790269

IUPAC1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C34H31N3O8P2/c1-43-21-18-35-32(38)36(19-22-46(41)30-16-8-4-12-26(30)24-10-2-6-14-28(24)44-46)34(40)37(33(35)39)20-23-47(42)31-17-9-5-13-27(31)25-11-3-7-15-29(25)45-47/h2-17H,18-23H2,1H3
InChIKeyXEEVPLCPNCVFJF-UHFFFAOYSA-N
MW671.58 g/mol
LogP4.14
Rot. Bonds9

About 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione

1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 155790269) has the molecular formula C34H31N3O8P2 and a molecular weight of 671.58 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID155790269
Molecular FormulaC34H31N3O8P2
Molecular Weight671.58 g/mol
Exact Mass671.16
IUPAC Name1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione
SMILESCOCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O
InChIInChI=1S/C34H31N3O8P2/c1-43-21-18-35-32(38)36(19-22-46(41)30-16-8-4-12-26(30)24-10-2-6-14-28(24)44-46)34(40)37(33(35)39)20-23-47(42)31-17-9-5-13-27(31)25-11-3-7-15-29(25)45-47/h2-17H,18-23H2,1H3
InChIKeyXEEVPLCPNCVFJF-UHFFFAOYSA-N
XLogP4.14
TPSA127.83 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.58
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione (CID 155790269) is 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is COCCn1c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c(=O)n(CCP2(=O)Oc3ccccc3-c3ccccc32)c1=O.
What is the InChIKey of 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is XEEVPLCPNCVFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N3O8P2/c1-43-21-18-35-32(38)36(19-22-46(41)30-16-8-4-12-26(30)24-10-2-6-14-28(24)44-46)34(40)37(33(35)39)20-23-47(42)31-17-9-5-13-27(31)25-11-3-7-15-29(25)45-47/h2-17H,18-23H2,1H3.
What are the key properties of 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione?
1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 671.58 g/mol, XLogP of 4.14, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3,5-bis[2-(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)ethyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 155790269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).