2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide

C27H25N3O3 — CID 5452947

IUPAC2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
SMILESCc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C27H25N3O3/c1-19-17-21(20(2)30(19)24-13-15-25(31)16-14-24)18-28-29-26(32)27(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-18,31,33H,1-2H3,(H,29,32)/b28-18-
InChIKeyPSKYZNHGRRTIOU-VEILYXNESA-N
MW439.52 g/mol
LogP4.19
Rot. Bonds6

About 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide

2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide (PubChem CID 5452947) has the molecular formula C27H25N3O3 and a molecular weight of 439.52 g/mol. Its IUPAC name is 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
PubChem CID5452947
Molecular FormulaC27H25N3O3
Molecular Weight439.52 g/mol
Exact Mass439.19
IUPAC Name2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
SMILESCc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(O)cc1
InChIInChI=1S/C27H25N3O3/c1-19-17-21(20(2)30(19)24-13-15-25(31)16-14-24)18-28-29-26(32)27(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-18,31,33H,1-2H3,(H,29,32)/b28-18-
InChIKeyPSKYZNHGRRTIOU-VEILYXNESA-N
XLogP4.19
TPSA86.85 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4-hydroxybenzamide
CID 9073069
1-[[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3980909
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126007032
methyl N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]carbamate
CID 6289784
N-[(Z)-[1-(3-cyano-4,5-dimethylthiophen-2-yl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxy-2,2-diphenylacetamide
CID 5346476
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
2-hydroxy-N-[(2-hydroxy-5-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 3317398
2-hydroxy-N-[(Z)-(2-hydroxy-4-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 136713953
2-hydroxy-N-[(E)-(2-hydroxy-3-methylphenyl)methylideneamino]-2,2-diphenylacetamide
CID 135533066
2-(2-chlorophenoxy)-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]acetamide
CID 126002607
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide?
The IUPAC name of 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide (CID 5452947) is 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide.
What is the SMILES notation for 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide?
The canonical SMILES for 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide is Cc1cc(/C=N\NC(=O)C(O)(c2ccccc2)c2ccccc2)c(C)n1-c1ccc(O)cc1.
What is the InChIKey of 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide?
The InChIKey is PSKYZNHGRRTIOU-VEILYXNESA-N. The full InChI is InChI=1S/C27H25N3O3/c1-19-17-21(20(2)30(19)24-13-15-25(31)16-14-24)18-28-29-26(32)27(33,22-9-5-3-6-10-22)23-11-7-4-8-12-23/h3-18,31,33H,1-2H3,(H,29,32)/b28-18-.
What are the key properties of 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide?
2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide has a molecular weight of 439.52 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide is sourced from PubChem (CID 5452947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).