N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide

C27H28N2O3 — CID 71723873

IUPACN-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N2CCCC2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H28N2O3/c1-2-25(19-7-13-23(30)14-8-19)26(21-9-15-24(31)16-10-21)20-5-11-22(12-6-20)28-27(32)29-17-3-4-18-29/h5-16,30-31H,2-4,17-18H2,1H3,(H,28,32)/b26-25+
InChIKeyRDDXLNXKLXZMLM-OCEACIFDSA-N
MW428.53 g/mol
LogP6.09
Rot. Bonds5

About N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide

N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide (PubChem CID 71723873) has the molecular formula C27H28N2O3 and a molecular weight of 428.53 g/mol. Its IUPAC name is N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide
PubChem CID71723873
Molecular FormulaC27H28N2O3
Molecular Weight428.53 g/mol
Exact Mass428.21
IUPAC NameN-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide
SMILESCC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N2CCCC2)cc1)c1ccc(O)cc1
InChIInChI=1S/C27H28N2O3/c1-2-25(19-7-13-23(30)14-8-19)26(21-9-15-24(31)16-10-21)20-5-11-22(12-6-20)28-27(32)29-17-3-4-18-29/h5-16,30-31H,2-4,17-18H2,1H3,(H,28,32)/b26-25+
InChIKeyRDDXLNXKLXZMLM-OCEACIFDSA-N
XLogP6.09
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 56.09
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 N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide?
The IUPAC name of N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide (CID 71723873) is N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide?
The canonical SMILES for N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide is CC/C(=C(\c1ccc(O)cc1)c1ccc(NC(=O)N2CCCC2)cc1)c1ccc(O)cc1.
What is the InChIKey of N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide?
The InChIKey is RDDXLNXKLXZMLM-OCEACIFDSA-N. The full InChI is InChI=1S/C27H28N2O3/c1-2-25(19-7-13-23(30)14-8-19)26(21-9-15-24(31)16-10-21)20-5-11-22(12-6-20)28-27(32)29-17-3-4-18-29/h5-16,30-31H,2-4,17-18H2,1H3,(H,28,32)/b26-25+.
What are the key properties of N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide?
N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 428.53 g/mol, XLogP of 6.09, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-1,2-bis(4-hydroxyphenyl)but-1-enyl]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 71723873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).