1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea

C21H25Cl3N2O — CID 15020210

IUPAC1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H25Cl3N2O/c1-2-3-4-5-6-7-8-15-9-11-17(12-10-15)25-21(27)26-20-18(23)13-16(22)14-19(20)24/h9-14H,2-8H2,1H3,(H2,25,26,27)
InChIKeyBIKHEQIPAMIQDS-UHFFFAOYSA-N
MW427.80 g/mol
LogP8.19
Rot. Bonds9

About 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea

1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea (PubChem CID 15020210) has the molecular formula C21H25Cl3N2O and a molecular weight of 427.80 g/mol. Its IUPAC name is 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
PubChem CID15020210
Molecular FormulaC21H25Cl3N2O
Molecular Weight427.80 g/mol
Exact Mass426.10
IUPAC Name1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCCCCCc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1
InChIInChI=1S/C21H25Cl3N2O/c1-2-3-4-5-6-7-8-15-9-11-17(12-10-15)25-21(27)26-20-18(23)13-16(22)14-19(20)24/h9-14H,2-8H2,1H3,(H2,25,26,27)
InChIKeyBIKHEQIPAMIQDS-UHFFFAOYSA-N
XLogP8.19
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.80
LogP ≤ 58.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[(2R)-1-chloropropan-2-yl]-3-(4-heptylphenyl)urea
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1-(1H-indol-6-yl)-3-(4-octylphenyl)urea
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CID 11994494
1-(2-bromoethyl)-3-(4-heptylphenyl)urea
CID 86013146
1-(4-bromophenyl)-3-(4-butylphenyl)urea
CID 108869207
N-(4-heptylphenyl)heptanamide
CID 101077737
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CID 108894025

Frequently Asked Questions

What is the IUPAC name of 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea (CID 15020210) is 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea is CCCCCCCCc1ccc(NC(=O)Nc2c(Cl)cc(Cl)cc2Cl)cc1.
What is the InChIKey of 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is BIKHEQIPAMIQDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl3N2O/c1-2-3-4-5-6-7-8-15-9-11-17(12-10-15)25-21(27)26-20-18(23)13-16(22)14-19(20)24/h9-14H,2-8H2,1H3,(H2,25,26,27).
What are the key properties of 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea?
1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 427.80 g/mol, XLogP of 8.19, 9 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-octylphenyl)-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 15020210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).