[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea

C19H22N2O7 — CID 71109506

IUPAC[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(OC(O)C3(O)C(O)C(O)C3CO)cc2)cc1
InChIInChI=1S/C19H22N2O7/c20-18(26)21-12-5-1-10(2-6-12)11-3-7-13(8-4-11)28-17(25)19(27)14(9-22)15(23)16(19)24/h1-8,14-17,22-25,27H,9H2,(H3,20,21,26)
InChIKeyDLGBVYLEPMOCDM-UHFFFAOYSA-N
MW390.39 g/mol
LogP-0.38
Rot. Bonds6

About [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea

[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea (PubChem CID 71109506) has the molecular formula C19H22N2O7 and a molecular weight of 390.39 g/mol. Its IUPAC name is [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea.

Molecular Properties

Compound Name[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea
PubChem CID71109506
Molecular FormulaC19H22N2O7
Molecular Weight390.39 g/mol
Exact Mass390.14
IUPAC Name[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea
SMILESNC(=O)Nc1ccc(-c2ccc(OC(O)C3(O)C(O)C(O)C3CO)cc2)cc1
InChIInChI=1S/C19H22N2O7/c20-18(26)21-12-5-1-10(2-6-12)11-3-7-13(8-4-11)28-17(25)19(27)14(9-22)15(23)16(19)24/h1-8,14-17,22-25,27H,9H2,(H3,20,21,26)
InChIKeyDLGBVYLEPMOCDM-UHFFFAOYSA-N
XLogP-0.38
TPSA165.50 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.39
LogP ≤ 5-0.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea?
The IUPAC name of [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea (CID 71109506) is [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea.
What is the SMILES notation for [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea?
The canonical SMILES for [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea is NC(=O)Nc1ccc(-c2ccc(OC(O)C3(O)C(O)C(O)C3CO)cc2)cc1.
What is the InChIKey of [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea?
The InChIKey is DLGBVYLEPMOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O7/c20-18(26)21-12-5-1-10(2-6-12)11-3-7-13(8-4-11)28-17(25)19(27)14(9-22)15(23)16(19)24/h1-8,14-17,22-25,27H,9H2,(H3,20,21,26).
What are the key properties of [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea?
[4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea has a molecular weight of 390.39 g/mol, XLogP of -0.38, 6 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[hydroxy-[1,2,3-trihydroxy-4-(hydroxymethyl)cyclobutyl]methoxy]phenyl]phenyl]urea is sourced from PubChem (CID 71109506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).