1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea

C37H52N2O4 — CID 18183904

IUPAC1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C37H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-38-37(41)39-31-18-22-33(23-19-31)42-35-26-28-36(29-27-35)43-34-24-20-32(40)21-25-34/h18-29,40H,2-17,30H2,1H3,(H2,38,39,41)
InChIKeyKVWJBDLCTANVGJ-UHFFFAOYSA-N
MW588.83 g/mol
LogP11.36
Rot. Bonds22

About 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea

1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea (PubChem CID 18183904) has the molecular formula C37H52N2O4 and a molecular weight of 588.83 g/mol. Its IUPAC name is 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea.

Molecular Properties

Compound Name1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
PubChem CID18183904
Molecular FormulaC37H52N2O4
Molecular Weight588.83 g/mol
Exact Mass588.39
IUPAC Name1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
SMILESCCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1
InChIInChI=1S/C37H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-38-37(41)39-31-18-22-33(23-19-31)42-35-26-28-36(29-27-35)43-34-24-20-32(40)21-25-34/h18-29,40H,2-17,30H2,1H3,(H2,38,39,41)
InChIKeyKVWJBDLCTANVGJ-UHFFFAOYSA-N
XLogP11.36
TPSA79.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.83
LogP ≤ 511.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea?
The IUPAC name of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea (CID 18183904) is 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea.
What is the SMILES notation for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea?
The canonical SMILES for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea is CCCCCCCCCCCCCCCCCCNC(=O)Nc1ccc(Oc2ccc(Oc3ccc(O)cc3)cc2)cc1.
What is the InChIKey of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea?
The InChIKey is KVWJBDLCTANVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H52N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-30-38-37(41)39-31-18-22-33(23-19-31)42-35-26-28-36(29-27-35)43-34-24-20-32(40)21-25-34/h18-29,40H,2-17,30H2,1H3,(H2,38,39,41).
What are the key properties of 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea?
1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea has a molecular weight of 588.83 g/mol, XLogP of 11.36, 22 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea is sourced from PubChem (CID 18183904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).