1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea

C27H22N2O5P2 — CID 155313188

IUPAC1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
SMILESO=C(NCP1(=O)Oc2ccccc2-c2ccccc21)NCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O5P2/c30-27(28-17-35(31)25-15-7-3-11-21(25)19-9-1-5-13-23(19)33-35)29-18-36(32)26-16-8-4-12-22(26)20-10-2-6-14-24(20)34-36/h1-16H,17-18H2,(H2,28,29,30)
InChIKeyRQTCSGWJMUGOJM-UHFFFAOYSA-N
MW516.43 g/mol
LogP5.53
Rot. Bonds4

About 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea

1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea (PubChem CID 155313188) has the molecular formula C27H22N2O5P2 and a molecular weight of 516.43 g/mol. Its IUPAC name is 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea.

Molecular Properties

Compound Name1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
PubChem CID155313188
Molecular FormulaC27H22N2O5P2
Molecular Weight516.43 g/mol
Exact Mass516.10
IUPAC Name1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea
SMILESO=C(NCP1(=O)Oc2ccccc2-c2ccccc21)NCP1(=O)Oc2ccccc2-c2ccccc21
InChIInChI=1S/C27H22N2O5P2/c30-27(28-17-35(31)25-15-7-3-11-21(25)19-9-1-5-13-23(19)33-35)29-18-36(32)26-16-8-4-12-22(26)20-10-2-6-14-24(20)34-36/h1-16H,17-18H2,(H2,28,29,30)
InChIKeyRQTCSGWJMUGOJM-UHFFFAOYSA-N
XLogP5.53
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.43
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea?
The IUPAC name of 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea (CID 155313188) is 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea.
What is the SMILES notation for 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea?
The canonical SMILES for 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea is O=C(NCP1(=O)Oc2ccccc2-c2ccccc21)NCP1(=O)Oc2ccccc2-c2ccccc21.
What is the InChIKey of 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea?
The InChIKey is RQTCSGWJMUGOJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5P2/c30-27(28-17-35(31)25-15-7-3-11-21(25)19-9-1-5-13-23(19)33-35)29-18-36(32)26-16-8-4-12-22(26)20-10-2-6-14-24(20)34-36/h1-16H,17-18H2,(H2,28,29,30).
What are the key properties of 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea?
1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea has a molecular weight of 516.43 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[(6-oxobenzo[c][2,1]benzoxaphosphinin-6-yl)methyl]urea is sourced from PubChem (CID 155313188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).