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

C27H30N2O3 — CID 71723872

IUPAC3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(CC)CC)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H30N2O3/c1-4-25(19-9-15-23(30)16-10-19)26(21-11-17-24(31)18-12-21)20-7-13-22(14-8-20)28-27(32)29(5-2)6-3/h7-18,30-31H,4-6H2,1-3H3,(H,28,32)/b26-25+
InChIKeyAIVKYNZWBHXJLN-OCEACIFDSA-N
MW430.55 g/mol
LogP6.34
Rot. Bonds7

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

3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea (PubChem CID 71723872) has the molecular formula C27H30N2O3 and a molecular weight of 430.55 g/mol. Its IUPAC name is 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea.

Molecular Properties

Compound Name3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
PubChem CID71723872
Molecular FormulaC27H30N2O3
Molecular Weight430.55 g/mol
Exact Mass430.23
IUPAC Name3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(CC)CC)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H30N2O3/c1-4-25(19-9-15-23(30)16-10-19)26(21-11-17-24(31)18-12-21)20-7-13-22(14-8-20)28-27(32)29(5-2)6-3/h7-18,30-31H,4-6H2,1-3H3,(H,28,32)/b26-25+
InChIKeyAIVKYNZWBHXJLN-OCEACIFDSA-N
XLogP6.34
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 56.34
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-diethylurea?
The IUPAC name of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea (CID 71723872) is 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea.
What is the SMILES notation for 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea?
The canonical SMILES for 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea is CC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N(CC)CC)cc1)c1ccc(O)cc1.
What is the InChIKey of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea?
The InChIKey is AIVKYNZWBHXJLN-OCEACIFDSA-N. The full InChI is InChI=1S/C27H30N2O3/c1-4-25(19-9-15-23(30)16-10-19)26(21-11-17-24(31)18-12-21)20-7-13-22(14-8-20)28-27(32)29(5-2)6-3/h7-18,30-31H,4-6H2,1-3H3,(H,28,32)/b26-25+.
What are the key properties of 3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea?
3-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]-1,1-diethylurea has a molecular weight of 430.55 g/mol, XLogP of 6.34, 7 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-diethylurea is sourced from PubChem (CID 71723872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).