butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate

C31H39NO4 — CID 101111943

IUPACbutan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(C)CC)cn3)cc2)cc1
InChIInChI=1S/C31H39NO4/c1-4-6-7-8-9-10-21-34-29-17-12-25(13-18-29)26-14-19-30(20-15-26)35-23-28-16-11-27(22-32-28)31(33)36-24(3)5-2/h11-20,22,24H,4-10,21,23H2,1-3H3
InChIKeyBNKQJSGTDSEQNH-UHFFFAOYSA-N
MW489.66 g/mol
LogP8.02
Rot. Bonds15

About butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate

butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate (PubChem CID 101111943) has the molecular formula C31H39NO4 and a molecular weight of 489.66 g/mol. Its IUPAC name is butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namebutan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
PubChem CID101111943
Molecular FormulaC31H39NO4
Molecular Weight489.66 g/mol
Exact Mass489.29
IUPAC Namebutan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
SMILESCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(C)CC)cn3)cc2)cc1
InChIInChI=1S/C31H39NO4/c1-4-6-7-8-9-10-21-34-29-17-12-25(13-18-29)26-14-19-30(20-15-26)35-23-28-16-11-27(22-32-28)31(33)36-24(3)5-2/h11-20,22,24H,4-10,21,23H2,1-3H3
InChIKeyBNKQJSGTDSEQNH-UHFFFAOYSA-N
XLogP8.02
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.66
LogP ≤ 58.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butan-2-yl 4-hexoxybenzoate
CID 82186259
butan-2-yl 4-pentoxybenzoate
CID 82186273
2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101102286
octan-2-yl 4-(4-octoxyphenyl)benzoate
CID 14548828
1-methoxypropan-2-yl 4-(4-hexoxyphenyl)benzoate
CID 19742305
[(2S)-octan-2-yl] 4-[4-[4-[9-[4-[4-[4-[(2S)-octan-2-yl]oxycarbonylphenyl]phenoxy]carbonylphenoxy]nonoxy]benzoyl]oxyphenyl]benzoate
CID 101213616
[4-[(2S)-octan-2-yl]oxycarbonylphenyl] 4-(4-hexoxyphenyl)benzoate
CID 102103966
[(2S)-butan-2-yl] 4-[2-ethenyl-4-(4-hexoxyphenyl)phenyl]benzoate
CID 102420252
[(3R)-nonan-3-yl] 4-(4-pentoxyphenyl)benzoate
CID 139740857
bis[2-(4-hexoxybenzoyl)oxypropyl] benzene-1,4-dicarboxylate
CID 101497690
[4-[(2R)-1-propoxypropan-2-yl]oxycarbonylphenyl] 4-(4-dodecoxyphenyl)benzoate
CID 102468847
[(2S)-octan-2-yl] 4-[4-[4-(6-hexanoyloxyhexoxy)phenyl]phenyl]benzoate
CID 102152096

Frequently Asked Questions

What is the IUPAC name of butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The IUPAC name of butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate (CID 101111943) is butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate.
What is the SMILES notation for butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The canonical SMILES for butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate is CCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OC(C)CC)cn3)cc2)cc1.
What is the InChIKey of butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The InChIKey is BNKQJSGTDSEQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39NO4/c1-4-6-7-8-9-10-21-34-29-17-12-25(13-18-29)26-14-19-30(20-15-26)35-23-28-16-11-27(22-32-28)31(33)36-24(3)5-2/h11-20,22,24H,4-10,21,23H2,1-3H3.
What are the key properties of butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate has a molecular weight of 489.66 g/mol, XLogP of 8.02, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 101111943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).