pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate

C30H37NO3 — CID 14086153

IUPACpyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate
SMILESCC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)C(=O)OCc1cccnc1
InChIInChI=1S/C30H37NO3/c1-30(2,29(32)34-24-27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3
InChIKeyURCIXIYHIRZGCR-UHFFFAOYSA-N
MW459.63 g/mol
LogP6.97
Rot. Bonds14

About pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate

pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate (PubChem CID 14086153) has the molecular formula C30H37NO3 and a molecular weight of 459.63 g/mol. Its IUPAC name is pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate.

Molecular Properties

Compound Namepyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate
PubChem CID14086153
Molecular FormulaC30H37NO3
Molecular Weight459.63 g/mol
Exact Mass459.28
IUPAC Namepyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate
SMILESCC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)C(=O)OCc1cccnc1
InChIInChI=1S/C30H37NO3/c1-30(2,29(32)34-24-27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3
InChIKeyURCIXIYHIRZGCR-UHFFFAOYSA-N
XLogP6.97
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Bisacodyl
CID 2391
Pranoprofen
CID 4888
4-Methylphenyl pyridine-3-carboxylate
CID 735961
2-[(1S)-5-{3-[4-(pyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110439
2-[(1S)-5-{3-[4-(4-methoxypyridin-3-yl)phenoxy]propoxy}-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110440
Pyridine, 2-(4-ethoxyphenyl)-5-pentyl-
CID 3126242
1-{4-[2,4-Bis(1,1-dimethylpropyl)phenoxy]butyl}-4-methylpyridinium
CID 16193983
hnpsPLA2-IIa Inhibitor, 2f
CID 57339609
4-(3-Oxo-1-buten-1-yl)phenyl nicotinate
CID 2132338
3-Pyridinecarboxylic acid [4-[heptoxy(oxo)methyl]phenyl] ester
CID 4457075
6-[4-(4-Methoxy-phenyl)-6-phenyl-pyridin-2-yloxy]-2-methyl-hexanoic acid
CID 10046878
4-[[Acetyl[[4-(tetradecyloxy)phenyl]methyl]amino]methyl]-1-methylpyridinium iodide
CID 10348470

Frequently Asked Questions

What is the IUPAC name of pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate?
The IUPAC name of pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate (CID 14086153) is pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate.
What is the SMILES notation for pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate?
The canonical SMILES for pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate is CC(C)(CCCCOc1ccc(CCCCc2ccccc2)cc1)C(=O)OCc1cccnc1.
What is the InChIKey of pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate?
The InChIKey is URCIXIYHIRZGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37NO3/c1-30(2,29(32)34-24-27-15-10-21-31-23-27)20-8-9-22-33-28-18-16-26(17-19-28)14-7-6-13-25-11-4-3-5-12-25/h3-5,10-12,15-19,21,23H,6-9,13-14,20,22,24H2,1-2H3.
What are the key properties of pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate?
pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate has a molecular weight of 459.63 g/mol, XLogP of 6.97, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-ylmethyl 2,2-dimethyl-6-[4-(4-phenylbutyl)phenoxy]hexanoate is sourced from PubChem (CID 14086153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).