4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal

C29H32N2O3 — CID 173476101

IUPAC4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal
SMILESCc1ccc(NC(C(C(=O)C=O)=C(O)c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C29H32N2O3/c1-18(2)21-7-11-23(12-8-21)28(31-25-15-6-20(5)30-16-25)27(26(33)17-32)29(34)24-13-9-22(10-14-24)19(3)4/h6-19,28,31,34H,1-5H3
InChIKeyKHGCPYVRAXSLGF-UHFFFAOYSA-N
MW456.59 g/mol
LogP6.53
Rot. Bonds9

About 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal

4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal (PubChem CID 173476101) has the molecular formula C29H32N2O3 and a molecular weight of 456.59 g/mol. Its IUPAC name is 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal.

Molecular Properties

Compound Name4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal
PubChem CID173476101
Molecular FormulaC29H32N2O3
Molecular Weight456.59 g/mol
Exact Mass456.24
IUPAC Name4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal
SMILESCc1ccc(NC(C(C(=O)C=O)=C(O)c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cn1
InChIInChI=1S/C29H32N2O3/c1-18(2)21-7-11-23(12-8-21)28(31-25-15-6-20(5)30-16-25)27(26(33)17-32)29(34)24-13-9-22(10-14-24)19(3)4/h6-19,28,31,34H,1-5H3
InChIKeyKHGCPYVRAXSLGF-UHFFFAOYSA-N
XLogP6.53
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 56.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal?
The IUPAC name of 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal (CID 173476101) is 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal.
What is the SMILES notation for 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal?
The canonical SMILES for 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal is Cc1ccc(NC(C(C(=O)C=O)=C(O)c2ccc(C(C)C)cc2)c2ccc(C(C)C)cc2)cn1.
What is the InChIKey of 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal?
The InChIKey is KHGCPYVRAXSLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N2O3/c1-18(2)21-7-11-23(12-8-21)28(31-25-15-6-20(5)30-16-25)27(26(33)17-32)29(34)24-13-9-22(10-14-24)19(3)4/h6-19,28,31,34H,1-5H3.
What are the key properties of 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal?
4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal has a molecular weight of 456.59 g/mol, XLogP of 6.53, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[[(6-methyl-3-pyridinyl)amino]-(4-propan-2-ylphenyl)methyl]-2-oxo-4-(4-propan-2-ylphenyl)but-3-enal is sourced from PubChem (CID 173476101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).