methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate

C32H33NO3 — CID 167428424

IUPACmethyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(C#CCCCCCCCCc3ccccc3)cc2)cc(CO)n1
InChIInChI=1S/C32H33NO3/c1-36-32(35)31-24-29(23-30(25-34)33-31)22-21-28-19-17-27(18-20-28)16-10-7-5-3-2-4-6-9-13-26-14-11-8-12-15-26/h8,11-12,14-15,17-20,23-24,34H,2-7,9,13,25H2,1H3
InChIKeyJVMLADSNKLXYKW-UHFFFAOYSA-N
MW479.62 g/mol
LogP6.09
Rot. Bonds10

About methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate

methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate (PubChem CID 167428424) has the molecular formula C32H33NO3 and a molecular weight of 479.62 g/mol. Its IUPAC name is methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
PubChem CID167428424
Molecular FormulaC32H33NO3
Molecular Weight479.62 g/mol
Exact Mass479.25
IUPAC Namemethyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cc(C#Cc2ccc(C#CCCCCCCCCc3ccccc3)cc2)cc(CO)n1
InChIInChI=1S/C32H33NO3/c1-36-32(35)31-24-29(23-30(25-34)33-31)22-21-28-19-17-27(18-20-28)16-10-7-5-3-2-4-6-9-13-26-14-11-8-12-15-26/h8,11-12,14-15,17-20,23-24,34H,2-7,9,13,25H2,1H3
InChIKeyJVMLADSNKLXYKW-UHFFFAOYSA-N
XLogP6.09
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;methyl 6-(hydroxymethyl)-4-[2-(4-methoxyphenyl)ethynyl]pyridine-2-carboxylate
CID 144670022
methyl 6-(hydroxymethyl)-4-prop-1-ynylpyridine-2-carboxylate
CID 134350178
ethane;methyl 6-(hydroxymethyl)-4-phenylpyridine-2-carboxylate
CID 142291792
dimethyl 5-[9-[3,5-bis(methoxycarbonyl)phenyl]nona-1,8-diynyl]benzene-1,3-dicarboxylate
CID 10625322
6-[[4-[[4-[2-(3-aminophenyl)ethynyl]-6-methoxycarbonyl-2-pyridinyl]methyl]-7-[[6-methoxycarbonyl-4-(2-phenylethynyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]-4-(2-phenylethynyl)pyridine-2-carboxylic acid
CID 121299431
N-[(3-hexylphenyl)methyl]-7-phenylhept-6-ynamide
CID 156856938
methyl 4-(4-phenylmethoxybut-1-ynyl)benzoate
CID 71503765
dimethyl 5-[7-[3,5-bis(methoxycarbonyl)phenyl]hepta-1,6-diynyl]benzene-1,3-dicarboxylate
CID 10719366
methyl 2-[4-[2-[14-[2-[4-[2-methoxycarbonyl-5-oct-1-ynyl-3-[4-(2-trimethylsilylethynyl)phenyl]phenyl]phenyl]ethynyl]-5-heptacyclo[8.6.6.62,9.03,8.011,16.017,22.023,28]octacosa-3(8),4,6,11(16),12,14,17,19,21,23,25,27-dodecaenyl]ethynyl]phenyl]-4-oct-1-ynyl-6-[4-(2-trimethylsilylethynyl)phenyl]benzoate
CID 177461555
2-[4-(5-phenylpent-1-ynyl)phenyl]acetonitrile
CID 25221722
methyl 4-pentylquinoline-2-carboxylate
CID 174963802
methyl 2-(hydroxymethyl)-6-[[[5-methyl-4-(3-phenylpropyl)-1,2,4-triazol-3-yl]methylamino]methyl]pyridine-4-carboxylate
CID 118905666

Frequently Asked Questions

What is the IUPAC name of methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate (CID 167428424) is methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate is COC(=O)c1cc(C#Cc2ccc(C#CCCCCCCCCc3ccccc3)cc2)cc(CO)n1.
What is the InChIKey of methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate?
The InChIKey is JVMLADSNKLXYKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO3/c1-36-32(35)31-24-29(23-30(25-34)33-31)22-21-28-19-17-27(18-20-28)16-10-7-5-3-2-4-6-9-13-26-14-11-8-12-15-26/h8,11-12,14-15,17-20,23-24,34H,2-7,9,13,25H2,1H3.
What are the key properties of methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate?
methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate has a molecular weight of 479.62 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(hydroxymethyl)-4-[2-[4-(10-phenyldec-1-ynyl)phenyl]ethynyl]pyridine-2-carboxylate is sourced from PubChem (CID 167428424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).