3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea

C25H26N2O3 — CID 71723871

IUPAC3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H26N2O3/c1-4-23(17-7-13-21(28)14-8-17)24(19-9-15-22(29)16-10-19)18-5-11-20(12-6-18)26-25(30)27(2)3/h5-16,28-29H,4H2,1-3H3,(H,26,30)/b24-23+
InChIKeyLVTWNSIMQDNKLU-WCWDXBQESA-N
MW402.49 g/mol
LogP5.56
Rot. Bonds5

About 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea

3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea (PubChem CID 71723871) has the molecular formula C25H26N2O3 and a molecular weight of 402.49 g/mol. Its IUPAC name is 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea
PubChem CID71723871
Molecular FormulaC25H26N2O3
Molecular Weight402.49 g/mol
Exact Mass402.19
IUPAC Name3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(C)C)cc1)c1ccc(O)cc1
InChIInChI=1S/C25H26N2O3/c1-4-23(17-7-13-21(28)14-8-17)24(19-9-15-22(29)16-10-19)18-5-11-20(12-6-18)26-25(30)27(2)3/h5-16,28-29H,4H2,1-3H3,(H,26,30)/b24-23+
InChIKeyLVTWNSIMQDNKLU-WCWDXBQESA-N
XLogP5.56
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea?
The IUPAC name of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea (CID 71723871) is 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea.
What is the SMILES notation for 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea?
The canonical SMILES for 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea is CC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(C)C)cc1)c1ccc(O)cc1.
What is the InChIKey of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea?
The InChIKey is LVTWNSIMQDNKLU-WCWDXBQESA-N. The full InChI is InChI=1S/C25H26N2O3/c1-4-23(17-7-13-21(28)14-8-17)24(19-9-15-22(29)16-10-19)18-5-11-20(12-6-18)26-25(30)27(2)3/h5-16,28-29H,4H2,1-3H3,(H,26,30)/b24-23+.
What are the key properties of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea?
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea has a molecular weight of 402.49 g/mol, XLogP of 5.56, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-dimethylurea is sourced from PubChem (CID 71723871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).