2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid

C52H52N2O10 — CID 123147241

IUPAC2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCc1c(OCc2cccc(-c3cnc(CC(C)(C)CC(=O)c4ccc(OCc5cccc(-c6cncc(C(=O)O)c6)c5)c(C)c4O)cc3C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C52H52N2O10/c1-30-45(16-14-39(47(30)57)43(55)23-51(3,4)5)64-29-33-11-9-13-35(19-33)42-27-54-38(21-41(42)50(61)62)22-52(6,7)24-44(56)40-15-17-46(31(2)48(40)58)63-28-32-10-8-12-34(18-32)36-20-37(49(59)60)26-53-25-36/h8-21,25-27,57-58H,22-24,28-29H2,1-7H3,(H,59,60)(H,61,62)
InChIKeyCZKWPOJMBSKRSZ-UHFFFAOYSA-N
MW864.99 g/mol
LogP10.85
Rot. Bonds17

About 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid

2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid (PubChem CID 123147241) has the molecular formula C52H52N2O10 and a molecular weight of 864.99 g/mol. Its IUPAC name is 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid
PubChem CID123147241
Molecular FormulaC52H52N2O10
Molecular Weight864.99 g/mol
Exact Mass864.36
IUPAC Name2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid
SMILESCc1c(OCc2cccc(-c3cnc(CC(C)(C)CC(=O)c4ccc(OCc5cccc(-c6cncc(C(=O)O)c6)c5)c(C)c4O)cc3C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O
InChIInChI=1S/C52H52N2O10/c1-30-45(16-14-39(47(30)57)43(55)23-51(3,4)5)64-29-33-11-9-13-35(19-33)42-27-54-38(21-41(42)50(61)62)22-52(6,7)24-44(56)40-15-17-46(31(2)48(40)58)63-28-32-10-8-12-34(18-32)36-20-37(49(59)60)26-53-25-36/h8-21,25-27,57-58H,22-24,28-29H2,1-7H3,(H,59,60)(H,61,62)
InChIKeyCZKWPOJMBSKRSZ-UHFFFAOYSA-N
XLogP10.85
TPSA193.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500864.99
LogP ≤ 510.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid (CID 123147241) is 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid is Cc1c(OCc2cccc(-c3cnc(CC(C)(C)CC(=O)c4ccc(OCc5cccc(-c6cncc(C(=O)O)c6)c5)c(C)c4O)cc3C(=O)O)c2)ccc(C(=O)CC(C)(C)C)c1O.
What is the InChIKey of 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid?
The InChIKey is CZKWPOJMBSKRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52N2O10/c1-30-45(16-14-39(47(30)57)43(55)23-51(3,4)5)64-29-33-11-9-13-35(19-33)42-27-54-38(21-41(42)50(61)62)22-52(6,7)24-44(56)40-15-17-46(31(2)48(40)58)63-28-32-10-8-12-34(18-32)36-20-37(49(59)60)26-53-25-36/h8-21,25-27,57-58H,22-24,28-29H2,1-7H3,(H,59,60)(H,61,62).
What are the key properties of 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid?
2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid has a molecular weight of 864.99 g/mol, XLogP of 10.85, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[[3-(5-carboxy-3-pyridinyl)phenyl]methoxy]-2-hydroxy-3-methylphenyl]-2,2-dimethyl-4-oxobutyl]-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]pyridine-4-carboxylic acid is sourced from PubChem (CID 123147241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).