dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate

C31H41NO6 — CID 4550610

IUPACdimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCCOc1ccccc1C1C(C(=O)OC)=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C1C(=O)OC
InChIInChI=1S/C31H41NO6/c1-4-5-11-37-27-9-7-6-8-24(27)28-25(29(33)35-2)19-32(20-26(28)30(34)36-3)10-12-38-31-16-21-13-22(17-31)15-23(14-21)18-31/h6-9,19-23,28H,4-5,10-18H2,1-3H3
InChIKeyQEFQJWHYWMQZRM-UHFFFAOYSA-N
MW523.67 g/mol
LogP5.36
Rot. Bonds11

About dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate

dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate (PubChem CID 4550610) has the molecular formula C31H41NO6 and a molecular weight of 523.67 g/mol. Its IUPAC name is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate
PubChem CID4550610
Molecular FormulaC31H41NO6
Molecular Weight523.67 g/mol
Exact Mass523.29
IUPAC Namedimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate
SMILESCCCCOc1ccccc1C1C(C(=O)OC)=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C1C(=O)OC
InChIInChI=1S/C31H41NO6/c1-4-5-11-37-27-9-7-6-8-24(27)28-25(29(33)35-2)19-32(20-26(28)30(34)36-3)10-12-38-31-16-21-13-22(17-31)15-23(14-21)18-31/h6-9,19-23,28H,4-5,10-18H2,1-3H3
InChIKeyQEFQJWHYWMQZRM-UHFFFAOYSA-N
XLogP5.36
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.67
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2,3-dimethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 5191705
dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-[4-(trifluoromethoxy)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 3882807
dimethyl 1-(2-methoxyethyl)-4-(2-phenylmethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2172343
dimethyl 1-butyl-4-[2-(trifluoromethyl)phenyl]-4H-pyridine-3,5-dicarboxylate
CID 2195084
dimethyl 4-(2-bromophenyl)-1-butyl-4H-pyridine-3,5-dicarboxylate
CID 2194715
dimethyl 1-(1-adamantyl)-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2927192
dimethyl 1-[2-(4-chlorophenyl)ethyl]-4-(2-ethoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 1305328
dimethyl 1-methyl-4-(2-propan-2-yloxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 758730
methyl 2-amino-3-butoxybenzoate
CID 61039982
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
dimethyl 1-[2-(3,4-dimethoxyphenyl)ethyl]-4-(2-ethoxy-3-methoxyphenyl)-4H-pyridine-3,5-dicarboxylate
CID 2966059
9-(2-butoxyphenyl)-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 2990703

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate (CID 4550610) is dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate is CCCCOc1ccccc1C1C(C(=O)OC)=CN(CCOC23CC4CC(CC(C4)C2)C3)C=C1C(=O)OC.
What is the InChIKey of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
The InChIKey is QEFQJWHYWMQZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41NO6/c1-4-5-11-37-27-9-7-6-8-24(27)28-25(29(33)35-2)19-32(20-26(28)30(34)36-3)10-12-38-31-16-21-13-22(17-31)15-23(14-21)18-31/h6-9,19-23,28H,4-5,10-18H2,1-3H3.
What are the key properties of dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate?
dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate has a molecular weight of 523.67 g/mol, XLogP of 5.36, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-(1-adamantyloxy)ethyl]-4-(2-butoxyphenyl)-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4550610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).