1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea

C22H27Cl3N2O2 — CID 57103881

IUPAC1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCCCCN(C(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(C)c1ccc(O)cc1
InChIInChI=1S/C22H27Cl3N2O2/c1-3-4-5-6-7-12-27(15(2)16-8-10-18(28)11-9-16)22(29)26-21-19(24)13-17(23)14-20(21)25/h8-11,13-15,28H,3-7,12H2,1-2H3,(H,26,29)
InChIKeyMJKOQBGUUVAZSY-UHFFFAOYSA-N
MW457.83 g/mol
LogP7.92
Rot. Bonds9

About 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea

1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea (PubChem CID 57103881) has the molecular formula C22H27Cl3N2O2 and a molecular weight of 457.83 g/mol. Its IUPAC name is 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea.

Molecular Properties

Compound Name1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea
PubChem CID57103881
Molecular FormulaC22H27Cl3N2O2
Molecular Weight457.83 g/mol
Exact Mass456.11
IUPAC Name1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea
SMILESCCCCCCCN(C(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(C)c1ccc(O)cc1
InChIInChI=1S/C22H27Cl3N2O2/c1-3-4-5-6-7-12-27(15(2)16-8-10-18(28)11-9-16)22(29)26-21-19(24)13-17(23)14-20(21)25/h8-11,13-15,28H,3-7,12H2,1-2H3,(H,26,29)
InChIKeyMJKOQBGUUVAZSY-UHFFFAOYSA-N
XLogP7.92
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.83
LogP ≤ 57.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea?
The IUPAC name of 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea (CID 57103881) is 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea.
What is the SMILES notation for 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea?
The canonical SMILES for 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea is CCCCCCCN(C(=O)Nc1c(Cl)cc(Cl)cc1Cl)C(C)c1ccc(O)cc1.
What is the InChIKey of 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea?
The InChIKey is MJKOQBGUUVAZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27Cl3N2O2/c1-3-4-5-6-7-12-27(15(2)16-8-10-18(28)11-9-16)22(29)26-21-19(24)13-17(23)14-20(21)25/h8-11,13-15,28H,3-7,12H2,1-2H3,(H,26,29).
What are the key properties of 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea?
1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea has a molecular weight of 457.83 g/mol, XLogP of 7.92, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-heptyl-1-[1-(4-hydroxyphenyl)ethyl]-3-(2,4,6-trichlorophenyl)urea is sourced from PubChem (CID 57103881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).