1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea

C42H78N2O2 — CID 139845221

IUPAC1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C42H78N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-42(46)44-39-40-34-36-41(45)37-35-40/h34-37,45H,2-33,38-39H2,1H3,(H2,43,44,46)
InChIKeyPMPMZFVZPISHTJ-UHFFFAOYSA-N
MW643.10 g/mol
LogP13.69
Rot. Bonds35

About 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea

1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea (PubChem CID 139845221) has the molecular formula C42H78N2O2 and a molecular weight of 643.10 g/mol. Its IUPAC name is 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea.

Molecular Properties

Compound Name1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
PubChem CID139845221
Molecular FormulaC42H78N2O2
Molecular Weight643.10 g/mol
Exact Mass642.61
IUPAC Name1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1
InChIInChI=1S/C42H78N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-42(46)44-39-40-34-36-41(45)37-35-40/h34-37,45H,2-33,38-39H2,1H3,(H2,43,44,46)
InChIKeyPMPMZFVZPISHTJ-UHFFFAOYSA-N
XLogP13.69
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds35
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.10
LogP ≤ 513.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-hentriacontyl-3-[(4-hydroxyphenyl)methyl]urea
CID 139845203
1-[(4-hydroxyphenyl)methyl]-3-pentadecylurea
CID 19597068
1-[3-(4-hydroxyphenyl)propyl]-3-tridecylurea
CID 19597044
1-decyl-3-[10-(4-hydroxyphenyl)decyl]urea
CID 18183954
N'-[(4-hydroxyphenyl)methyl]-N-triacontyloxamide
CID 139845207
N-docosyl-N'-[(4-hydroxyphenyl)methyl]oxamide
CID 19597122
1-[3-(4-hydroxyphenyl)propyl]-3-tetradecylurea
CID 19597070
1-[2-(4-hydroxyphenyl)ethyl]-3-octadecylurea
CID 18183924
1-hexadecyl-3-[3-(4-hydroxyphenyl)propyl]urea
CID 19597093
1-[(4-methylphenyl)methyl]-3-pentylurea
CID 3834489
1-[(4-fluorophenyl)methyl]-3-pentylurea
CID 38154712
1-(11-decylsulfanylundecyl)-3-[(4-hydroxyphenyl)methylamino]urea
CID 139985310

Frequently Asked Questions

What is the IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea?
The IUPAC name of 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea (CID 139845221) is 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea.
What is the SMILES notation for 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea?
The canonical SMILES for 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCNC(=O)NCc1ccc(O)cc1.
What is the InChIKey of 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea?
The InChIKey is PMPMZFVZPISHTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H78N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-38-43-42(46)44-39-40-34-36-41(45)37-35-40/h34-37,45H,2-33,38-39H2,1H3,(H2,43,44,46).
What are the key properties of 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea?
1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea has a molecular weight of 643.10 g/mol, XLogP of 13.69, 35 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-hydroxyphenyl)methyl]-3-tetratriacontylurea is sourced from PubChem (CID 139845221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).