1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea

C27H42N2O2Si — CID 70855147

IUPAC1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H42N2O2Si/c1-4-5-15-22-28-26(30)29-23-16-7-6-14-21-27(2,3)32(31,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,31H,4-7,14-16,21-23H2,1-3H3,(H2,28,29,30)
InChIKeyJIGPEVOPRYIZTL-UHFFFAOYSA-N
MW454.73 g/mol
LogP4.96
Rot. Bonds14

About 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea

1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea (PubChem CID 70855147) has the molecular formula C27H42N2O2Si and a molecular weight of 454.73 g/mol. Its IUPAC name is 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea.

Molecular Properties

Compound Name1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea
PubChem CID70855147
Molecular FormulaC27H42N2O2Si
Molecular Weight454.73 g/mol
Exact Mass454.30
IUPAC Name1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea
SMILESCCCCCNC(=O)NCCCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C27H42N2O2Si/c1-4-5-15-22-28-26(30)29-23-16-7-6-14-21-27(2,3)32(31,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,31H,4-7,14-16,21-23H2,1-3H3,(H2,28,29,30)
InChIKeyJIGPEVOPRYIZTL-UHFFFAOYSA-N
XLogP4.96
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.73
LogP ≤ 54.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea?
The IUPAC name of 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea (CID 70855147) is 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea.
What is the SMILES notation for 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea?
The canonical SMILES for 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea is CCCCCNC(=O)NCCCCCCC(C)(C)[Si](O)(c1ccccc1)c1ccccc1.
What is the InChIKey of 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea?
The InChIKey is JIGPEVOPRYIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N2O2Si/c1-4-5-15-22-28-26(30)29-23-16-7-6-14-21-27(2,3)32(31,24-17-10-8-11-18-24)25-19-12-9-13-20-25/h8-13,17-20,31H,4-7,14-16,21-23H2,1-3H3,(H2,28,29,30).
What are the key properties of 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea?
1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea has a molecular weight of 454.73 g/mol, XLogP of 4.96, 14 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[hydroxy(diphenyl)silyl]-7-methyloctyl]-3-pentylurea is sourced from PubChem (CID 70855147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).