3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea

C25H25ClN2O — CID 70999136

IUPAC3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(CC2c3ccccc3CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C25H25ClN2O/c1-28(2)25(29)27-21-8-5-6-17(14-21)15-24-22-9-4-3-7-18(22)10-11-19-16-20(26)12-13-23(19)24/h3-9,12-14,16,24H,10-11,15H2,1-2H3,(H,27,29)
InChIKeyRELVPZISPAZPJG-UHFFFAOYSA-N
MW404.94 g/mol
LogP5.91
Rot. Bonds3

About 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea

3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea (PubChem CID 70999136) has the molecular formula C25H25ClN2O and a molecular weight of 404.94 g/mol. Its IUPAC name is 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea
PubChem CID70999136
Molecular FormulaC25H25ClN2O
Molecular Weight404.94 g/mol
Exact Mass404.17
IUPAC Name3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea
SMILESCN(C)C(=O)Nc1cccc(CC2c3ccccc3CCc3cc(Cl)ccc32)c1
InChIInChI=1S/C25H25ClN2O/c1-28(2)25(29)27-21-8-5-6-17(14-21)15-24-22-9-4-3-7-18(22)10-11-19-16-20(26)12-13-23(19)24/h3-9,12-14,16,24H,10-11,15H2,1-2H3,(H,27,29)
InChIKeyRELVPZISPAZPJG-UHFFFAOYSA-N
XLogP5.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.94
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea (CID 70999136) is 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea is CN(C)C(=O)Nc1cccc(CC2c3ccccc3CCc3cc(Cl)ccc32)c1.
What is the InChIKey of 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea?
The InChIKey is RELVPZISPAZPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN2O/c1-28(2)25(29)27-21-8-5-6-17(14-21)15-24-22-9-4-3-7-18(22)10-11-19-16-20(26)12-13-23(19)24/h3-9,12-14,16,24H,10-11,15H2,1-2H3,(H,27,29).
What are the key properties of 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea?
3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea has a molecular weight of 404.94 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(6-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaenyl)methyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 70999136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).