methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate

C34H36N2O4 — CID 155908924

IUPACmethyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ccc(OC(C)=O)cn2)nc1
InChIInChI=1S/C34H36N2O4/c1-21(37)40-25-12-16-31(36-20-25)29-18-24(34(5,6)7)11-14-27(29)26-13-10-23(33(2,3)4)17-28(26)30-15-9-22(19-35-30)32(38)39-8/h9-20H,1-8H3
InChIKeyIRGNPJAODANTHC-UHFFFAOYSA-N
MW536.67 g/mol
LogP7.78
Rot. Bonds5

About methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate

methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate (PubChem CID 155908924) has the molecular formula C34H36N2O4 and a molecular weight of 536.67 g/mol. Its IUPAC name is methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate
PubChem CID155908924
Molecular FormulaC34H36N2O4
Molecular Weight536.67 g/mol
Exact Mass536.27
IUPAC Namemethyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ccc(OC(C)=O)cn2)nc1
InChIInChI=1S/C34H36N2O4/c1-21(37)40-25-12-16-31(36-20-25)29-18-24(34(5,6)7)11-14-27(29)26-13-10-23(33(2,3)4)17-28(26)30-15-9-22(19-35-30)32(38)39-8/h9-20H,1-8H3
InChIKeyIRGNPJAODANTHC-UHFFFAOYSA-N
XLogP7.78
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.67
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate with MolForge

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Related Compounds

3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(6-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10051189
3-(2-({[(1R)-1-(3,5-Dimethylphenyl)-3-methylbutyl]-amino}carbonyl)-4-{[(2-methylpyridin-3-yl)oxy]methyl}-phenyl)propanoic acid
CID 10480657
3,4-Dimethylbenzoic acid (6-methyl-3-pyridinyl) ester
CID 3242485
Methyl 6-(2-(3-(4-(phenoxymethyl)phenyl)propanoyl)oxazol-5-yl)pyridine-3-carboxylate
CID 24800519
6-[(3-Butoxy-5,5,8,8-tetramethyl-5,6,7,8-tetrahydro-naphthalen-2-yl)-cyclopropylidene-methyl]-nicotinic acid
CID 11178007
6-[Cyclopropylidene-(5,5,8,8-tetramethyl-3-propoxy-5,6,7,8-tetrahydro-naphthalen-2-yl)-methyl]-nicotinic acid
CID 11327597
Ethyl 4-[6-(2-ethoxyphenyl)-3-pyridinyl]-8-methoxyquinoline-3-carboxylate
CID 162644787
Ethyl 8-methoxy-4-[5-methoxy-6-(2-methoxyphenyl)-3-pyridinyl]quinoline-3-carboxylate
CID 162650841
Ethyl 8-methoxy-4-[6-(2-methoxyphenyl)-3-pyridinyl]quinoline-3-carboxylate
CID 162657265
US9914740, VIII-4
CID 145866469
Ethyl 4-[4-(2-ethoxyphenyl)piperazin-1-yl]-8-methoxyquinoline-3-carboxylate
CID 162649213
Ethyl 8-methoxy-4-[4-(2-propan-2-yloxyphenyl)piperazin-1-yl]quinoline-3-carboxylate
CID 162652703

Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate (CID 155908924) is methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2cc(C(C)(C)C)ccc2-c2ccc(C(C)(C)C)cc2-c2ccc(OC(C)=O)cn2)nc1.
What is the InChIKey of methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate?
The InChIKey is IRGNPJAODANTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O4/c1-21(37)40-25-12-16-31(36-20-25)29-18-24(34(5,6)7)11-14-27(29)26-13-10-23(33(2,3)4)17-28(26)30-15-9-22(19-35-30)32(38)39-8/h9-20H,1-8H3.
What are the key properties of methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate?
methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate has a molecular weight of 536.67 g/mol, XLogP of 7.78, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[2-(5-acetyloxy-2-pyridinyl)-4-tert-butylphenyl]-5-tert-butylphenyl]pyridine-3-carboxylate is sourced from PubChem (CID 155908924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).