1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea

C45H84N2O2 — CID 70999279

IUPAC1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C45H84N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-42(2)46-45(49)47-43-38-40-44(48)41-39-43/h38-42,48H,3-37H2,1-2H3,(H2,46,47,49)
InChIKeyRYVSAZLVKCSDLQ-UHFFFAOYSA-N
MW685.18 g/mol
LogP15.58
Rot. Bonds37

About 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea

1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea (PubChem CID 70999279) has the molecular formula C45H84N2O2 and a molecular weight of 685.18 g/mol. Its IUPAC name is 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea.

Molecular Properties

Compound Name1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
PubChem CID70999279
Molecular FormulaC45H84N2O2
Molecular Weight685.18 g/mol
Exact Mass684.65
IUPAC Name1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea
SMILESCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)Nc1ccc(O)cc1
InChIInChI=1S/C45H84N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-42(2)46-45(49)47-43-38-40-44(48)41-39-43/h38-42,48H,3-37H2,1-2H3,(H2,46,47,49)
InChIKeyRYVSAZLVKCSDLQ-UHFFFAOYSA-N
XLogP15.58
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds37
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.18
LogP ≤ 515.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(1-hydroxyethyl)phenyl]-3-octan-2-ylurea
CID 61478879
1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
CID 12985368
11-[[4-(4-hydroxyphenoxy)phenyl]carbamoylamino]-N-methyloctadecanamide
CID 70020028
2-bromo-5-(heptan-2-ylcarbamoylamino)benzoic acid
CID 115296797
1-[2,6-di(propan-2-yl)phenyl]-3-dodecan-2-ylurea
CID 141032891
3-[4-(hexan-2-ylcarbamoylamino)phenyl]prop-2-enoic acid
CID 76937016
4-hydroxy-2-methyl-N-octan-2-ylbenzamide
CID 103865158
N-(4-hydroxyphenyl)-2-methylpentanamide
CID 43210200
1-(4-hydroxyphenyl)-3-(octadecoxymethyl)urea
CID 58971821
5-(octan-2-ylcarbamoylamino)pyridine-3-carboxylic acid
CID 63158184
N-(4-hydroxyphenyl)-2-(methylcarbamoylamino)hexanamide
CID 70673037
N-[4-[4-(4-hydroxyphenyl)butan-2-ylcarbamoylamino]phenyl]-3-methylbutanamide
CID 55698400

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea?
The IUPAC name of 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea (CID 70999279) is 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea.
What is the SMILES notation for 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea?
The canonical SMILES for 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea is CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC(C)NC(=O)Nc1ccc(O)cc1.
What is the InChIKey of 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea?
The InChIKey is RYVSAZLVKCSDLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H84N2O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-42(2)46-45(49)47-43-38-40-44(48)41-39-43/h38-42,48H,3-37H2,1-2H3,(H2,46,47,49).
What are the key properties of 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea?
1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea has a molecular weight of 685.18 g/mol, XLogP of 15.58, 37 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxyphenyl)-3-octatriacontan-2-ylurea is sourced from PubChem (CID 70999279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).