3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea

C23H22Cl3N2OP — CID 13349783

IUPAC3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC(=C(Cl)Cl)P(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22Cl3N2OP/c1-28(2)23(29)27-22(21(24)25)30(26,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3,(H,27,29)
InChIKeyHNSJCFQVCRLUSY-UHFFFAOYSA-N
MW479.78 g/mol
LogP5.55
Rot. Bonds5

About 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea

3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea (PubChem CID 13349783) has the molecular formula C23H22Cl3N2OP and a molecular weight of 479.78 g/mol. Its IUPAC name is 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea
PubChem CID13349783
Molecular FormulaC23H22Cl3N2OP
Molecular Weight479.78 g/mol
Exact Mass478.05
IUPAC Name3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)NC(=C(Cl)Cl)P(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H22Cl3N2OP/c1-28(2)23(29)27-22(21(24)25)30(26,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3,(H,27,29)
InChIKeyHNSJCFQVCRLUSY-UHFFFAOYSA-N
XLogP5.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.78
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea?
The IUPAC name of 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea (CID 13349783) is 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea is CN(C)C(=O)NC(=C(Cl)Cl)P(Cl)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea?
The InChIKey is HNSJCFQVCRLUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N2OP/c1-28(2)23(29)27-22(21(24)25)30(26,18-12-6-3-7-13-18,19-14-8-4-9-15-19)20-16-10-5-11-17-20/h3-17H,1-2H3,(H,27,29).
What are the key properties of 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea?
3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea has a molecular weight of 479.78 g/mol, XLogP of 5.55, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,2-dichloro-1-[chloro(triphenyl)-lambda5-phosphanyl]ethenyl]-1,1-dimethylurea is sourced from PubChem (CID 13349783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).