2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide

C27H24N4O3 — CID 11496159

IUPAC2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide
SMILESCC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C27H24N4O3/c1-18(32)19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)25-16-15-24(20-5-3-2-4-6-20)31(25)17-26(33)30-27(28)29/h2-16H,17H2,1H3,(H4,28,29,30,33)
InChIKeyIMZKKDZIBMFNTR-UHFFFAOYSA-N
MW452.51 g/mol
LogP4.62
Rot. Bonds7

About 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide

2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide (PubChem CID 11496159) has the molecular formula C27H24N4O3 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide.

Molecular Properties

Compound Name2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide
PubChem CID11496159
Molecular FormulaC27H24N4O3
Molecular Weight452.51 g/mol
Exact Mass452.18
IUPAC Name2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide
SMILESCC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)cc1
InChIInChI=1S/C27H24N4O3/c1-18(32)19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)25-16-15-24(20-5-3-2-4-6-20)31(25)17-26(33)30-27(28)29/h2-16H,17H2,1H3,(H4,28,29,30,33)
InChIKeyIMZKKDZIBMFNTR-UHFFFAOYSA-N
XLogP4.62
TPSA112.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide?
The IUPAC name of 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide (CID 11496159) is 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide.
What is the SMILES notation for 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide?
The canonical SMILES for 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide is CC(=O)c1ccc(Oc2ccc(-c3ccc(-c4ccccc4)n3CC(=O)N=C(N)N)cc2)cc1.
What is the InChIKey of 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide?
The InChIKey is IMZKKDZIBMFNTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O3/c1-18(32)19-7-11-22(12-8-19)34-23-13-9-21(10-14-23)25-16-15-24(20-5-3-2-4-6-20)31(25)17-26(33)30-27(28)29/h2-16H,17H2,1H3,(H4,28,29,30,33).
What are the key properties of 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide?
2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide has a molecular weight of 452.51 g/mol, XLogP of 4.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-acetylphenoxy)phenyl]-5-phenylpyrrol-1-yl]-N-(diaminomethylidene)acetamide is sourced from PubChem (CID 11496159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).