6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid

C30H33NO4 — CID 67020910

IUPAC6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cn3)cc(C(C)(C)C)c2OCC(C)C)cc1
InChIInChI=1S/C30H33NO4/c1-19(2)18-35-28-25(21-9-7-20(3)8-10-21)15-23(16-26(28)30(4,5)6)27(32)14-13-24-12-11-22(17-31-24)29(33)34/h7-12,15-17,19,27,32H,18H2,1-6H3,(H,33,34)
InChIKeySCDSPRBSXBGTFA-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.17
Rot. Bonds6

About 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid

6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid (PubChem CID 67020910) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid
PubChem CID67020910
Molecular FormulaC30H33NO4
Molecular Weight471.60 g/mol
Exact Mass471.24
IUPAC Name6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cn3)cc(C(C)(C)C)c2OCC(C)C)cc1
InChIInChI=1S/C30H33NO4/c1-19(2)18-35-28-25(21-9-7-20(3)8-10-21)15-23(16-26(28)30(4,5)6)27(32)14-13-24-12-11-22(17-31-24)29(33)34/h7-12,15-17,19,27,32H,18H2,1-6H3,(H,33,34)
InChIKeySCDSPRBSXBGTFA-UHFFFAOYSA-N
XLogP6.17
TPSA79.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid (CID 67020910) is 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid is Cc1ccc(-c2cc(C(O)C#Cc3ccc(C(=O)O)cn3)cc(C(C)(C)C)c2OCC(C)C)cc1.
What is the InChIKey of 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid?
The InChIKey is SCDSPRBSXBGTFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-19(2)18-35-28-25(21-9-7-20(3)8-10-21)15-23(16-26(28)30(4,5)6)27(32)14-13-24-12-11-22(17-31-24)29(33)34/h7-12,15-17,19,27,32H,18H2,1-6H3,(H,33,34).
What are the key properties of 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid?
6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid has a molecular weight of 471.60 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-tert-butyl-5-(4-methylphenyl)-4-(2-methylpropoxy)phenyl]-3-hydroxyprop-1-ynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 67020910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).