5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid

C50H49N3O6 — CID 149082675

IUPAC5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(OC=O)nc3)CC(c3ccc(C(C)(C)C)cc3-c3ccc(C(=O)O)nc3)C2)c(-c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C50H49N3O6/c1-49(2,3)36-14-16-40(42(24-36)31-11-18-44(47(55)56)51-26-31)34-21-33(39-10-8-7-9-38(39)30-13-20-46(53-28-30)59-29-54)22-35(23-34)41-17-15-37(50(4,5)6)25-43(41)32-12-19-45(48(57)58)52-27-32/h7-20,24-29,33-35H,21-23H2,1-6H3,(H,55,56)(H,57,58)
InChIKeyQQQFPUFORWQXTM-UHFFFAOYSA-N
MW787.96 g/mol
LogP11.23
Rot. Bonds10

About 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid

5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid (PubChem CID 149082675) has the molecular formula C50H49N3O6 and a molecular weight of 787.96 g/mol. Its IUPAC name is 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid
PubChem CID149082675
Molecular FormulaC50H49N3O6
Molecular Weight787.96 g/mol
Exact Mass787.36
IUPAC Name5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(OC=O)nc3)CC(c3ccc(C(C)(C)C)cc3-c3ccc(C(=O)O)nc3)C2)c(-c2ccc(C(=O)O)nc2)c1
InChIInChI=1S/C50H49N3O6/c1-49(2,3)36-14-16-40(42(24-36)31-11-18-44(47(55)56)51-26-31)34-21-33(39-10-8-7-9-38(39)30-13-20-46(53-28-30)59-29-54)22-35(23-34)41-17-15-37(50(4,5)6)25-43(41)32-12-19-45(48(57)58)52-27-32/h7-20,24-29,33-35H,21-23H2,1-6H3,(H,55,56)(H,57,58)
InChIKeyQQQFPUFORWQXTM-UHFFFAOYSA-N
XLogP11.23
TPSA139.57 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.96
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-(6-methoxy-3-pyridinyl)-4-phenylisoquinoline-3-carboxylate
CID 138975152
5-[4-[[4-Phenyl-3-(trifluoromethyl)phenyl]methoxy]phenyl]pyridine-2-carboxylic acid
CID 16048466
4-[5-[4-[[(5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 118700978
4-[6-methoxy-5-[4-(trifluoromethyl)-2-[[(4S)-4-[2-(trifluoromethyl)-4-pyridinyl]-4,5-dihydro-1,2-oxazol-3-yl]methyl]phenyl]-3-pyridinyl]-3-methylbenzoic acid
CID 156492428
4-[5-[4-[(4S)-4-[3,5-bis(trifluoromethyl)phenyl]-4-hydroxy-2-iminobutyl]-6-(trifluoromethyl)pyridin-3-yl]-6-methoxypyridin-3-yl]-3-methylbenzoic acid
CID 156510811
3-(3-Fluoro-2-pyridinyl)propanal;3-(6-fluoro-2-pyridinyl)propanal;3-(5-hydroxy-2-pyridinyl)propanal;3-[3-(6-methoxy-3-pyridinyl)phenyl]propanal;3-[3-(6-methyl-3-pyridinyl)phenyl]propanal;5-[3-(3-oxopropyl)phenyl]pyridine-2-carboxylic acid;3-pyridin-2-ylpropanal;3-pyridin-3-ylpropanal;3-pyridin-4-ylpropanal;3-[3-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propanal
CID 158230669
3,3-Difluoro-7-(3-methylphenoxy)heptan-2-one;2,2-difluoro-1-(3-methylphenyl)-6-phenoxyhexan-1-one;2,2-difluoro-1-(6-methyl-2-pyridinyl)-2-(4-phenylphenyl)ethanone;3,3-difluoro-7-phenoxyheptan-2-one;3,3-difluoro-8-phenoxyoctan-2-one;2,2-difluoro-6-phenoxy-1-pyridin-2-ylhexane-1,1-diol;2,2-difluoro-1-(4-phenylphenyl)-2-pyridin-2-ylethanone;2,2-difluoro-2-phenyl-1-(4-pyridin-2-ylphenyl)ethanone;methane
CID 159602554
2-(2-Acetyloxyethoxy)ethyl 4-tert-butyl-3-methylbenzoate;butyl 4-tert-butyl-3-methylbenzoate;2-(4-tert-butyl-3-methylbenzoyl)oxyethyl pyridine-2-carboxylate;2-(4-tert-butyl-3-methylbenzoyl)oxyethyl pyridine-3-carboxylate;2-(4,4-difluoropiperidin-1-yl)ethyl 4-tert-butyl-3-methylbenzoate;2-(2-hydroxyethoxy)ethyl 4-tert-butyl-3-methylbenzoate;2-[2-methoxyethyl(methyl)amino]ethyl 4-tert-butyl-3-methylbenzoate;2-(2-morpholin-4-ylethoxy)ethyl 4-tert-butyl-3-methylbenzoate;5-morpholin-4-ylpentyl 4-tert-butyl-3-methylbenzoate;pentyl 4-tert-butyl-3-methylbenzoate;pyridin-2-yl 4-tert-butyl-3-methylbenzoate
CID 160745134
2-Methoxy-5-(3-methylphenyl)pyridine;2-methyl-5-(3-methylphenyl)pyridine;methyl 5-(3-methylphenyl)pyridine-2-carboxylate;5-(3-methylphenyl)pyridine-2-carboxylic acid;5-(3-methylphenyl)-2-(trifluoromethyl)pyridine;2-methylpyridine;3-methylpyridine
CID 161506724
4-Methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylic acid;methyl 4-methoxy-5-[4-(trifluoromethyl)phenyl]pyridine-2-carboxylate
CID 161669024
3-(4-Methoxy-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoic acid;methyl 3-(4-fluoro-2-pyridinyl)-4-[[4-(trifluoromethyl)phenyl]methyl]benzoate
CID 167703751
3-[6-[4-[3,5-Bis[4-[6-[(2-carboxy-3-pyridinyl)oxy]hexoxy]phenyl]phenyl]phenoxy]hexoxy]pyridine-2-carboxylic acid
CID 102457697

Frequently Asked Questions

What is the IUPAC name of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid (CID 149082675) is 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)c1ccc(C2CC(c3ccccc3-c3ccc(OC=O)nc3)CC(c3ccc(C(C)(C)C)cc3-c3ccc(C(=O)O)nc3)C2)c(-c2ccc(C(=O)O)nc2)c1.
What is the InChIKey of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is QQQFPUFORWQXTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H49N3O6/c1-49(2,3)36-14-16-40(42(24-36)31-11-18-44(47(55)56)51-26-31)34-21-33(39-10-8-7-9-38(39)30-13-20-46(53-28-30)59-29-54)22-35(23-34)41-17-15-37(50(4,5)6)25-43(41)32-12-19-45(48(57)58)52-27-32/h7-20,24-29,33-35H,21-23H2,1-6H3,(H,55,56)(H,57,58).
What are the key properties of 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid?
5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 787.96 g/mol, XLogP of 11.23, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-tert-butyl-2-[3-[4-tert-butyl-2-(6-carboxy-3-pyridinyl)phenyl]-5-[2-(6-formyloxy-3-pyridinyl)phenyl]cyclohexyl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 149082675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).