(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide

C26H30N2O3 — CID 101454656

IUPAC(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide
SMILESCCCNC(=O)C1=C(C)N(CCC)C(O)(c2ccccc2)/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-16-27-25(30)24-19(3)28(17-5-2)26(31,21-14-10-7-11-15-21)22(24)18-23(29)20-12-8-6-9-13-20/h6-15,18,31H,4-5,16-17H2,1-3H3,(H,27,30)/b22-18+
InChIKeyXYHQOBADFHRINT-RELWKKBWSA-N
MW418.54 g/mol
LogP4.17
Rot. Bonds8

About (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide

(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide (PubChem CID 101454656) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide.

Molecular Properties

Compound Name(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide
PubChem CID101454656
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide
SMILESCCCNC(=O)C1=C(C)N(CCC)C(O)(c2ccccc2)/C1=C/C(=O)c1ccccc1
InChIInChI=1S/C26H30N2O3/c1-4-16-27-25(30)24-19(3)28(17-5-2)26(31,21-14-10-7-11-15-21)22(24)18-23(29)20-12-8-6-9-13-20/h6-15,18,31H,4-5,16-17H2,1-3H3,(H,27,30)/b22-18+
InChIKeyXYHQOBADFHRINT-RELWKKBWSA-N
XLogP4.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide?
The IUPAC name of (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide (CID 101454656) is (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide.
What is the SMILES notation for (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide?
The canonical SMILES for (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide is CCCNC(=O)C1=C(C)N(CCC)C(O)(c2ccccc2)/C1=C/C(=O)c1ccccc1.
What is the InChIKey of (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide?
The InChIKey is XYHQOBADFHRINT-RELWKKBWSA-N. The full InChI is InChI=1S/C26H30N2O3/c1-4-16-27-25(30)24-19(3)28(17-5-2)26(31,21-14-10-7-11-15-21)22(24)18-23(29)20-12-8-6-9-13-20/h6-15,18,31H,4-5,16-17H2,1-3H3,(H,27,30)/b22-18+.
What are the key properties of (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide?
(4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide has a molecular weight of 418.54 g/mol, XLogP of 4.17, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-5-hydroxy-2-methyl-4-phenacylidene-5-phenyl-N,1-dipropylpyrrole-3-carboxamide is sourced from PubChem (CID 101454656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).