2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate

C39H55NO4 — CID 101102286

IUPAC2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OCC(CC)CCCC)cn3)cc2)cc1
InChIInChI=1S/C39H55NO4/c1-4-7-9-10-11-12-13-14-15-16-28-42-37-24-19-33(20-25-37)34-21-26-38(27-22-34)43-31-36-23-18-35(29-40-36)39(41)44-30-32(6-3)17-8-5-2/h18-27,29,32H,4-17,28,30-31H2,1-3H3
InChIKeyIXPZHWJTHLDOIP-UHFFFAOYSA-N
MW601.87 g/mol
LogP11.00
Rot. Bonds23

About 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate

2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate (PubChem CID 101102286) has the molecular formula C39H55NO4 and a molecular weight of 601.87 g/mol. Its IUPAC name is 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Name2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
PubChem CID101102286
Molecular FormulaC39H55NO4
Molecular Weight601.87 g/mol
Exact Mass601.41
IUPAC Name2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
SMILESCCCCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OCC(CC)CCCC)cn3)cc2)cc1
InChIInChI=1S/C39H55NO4/c1-4-7-9-10-11-12-13-14-15-16-28-42-37-24-19-33(20-25-37)34-21-26-38(27-22-34)43-31-36-23-18-35(29-40-36)39(41)44-30-32(6-3)17-8-5-2/h18-27,29,32H,4-17,28,30-31H2,1-3H3
InChIKeyIXPZHWJTHLDOIP-UHFFFAOYSA-N
XLogP11.00
TPSA57.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.87
LogP ≤ 511.00
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

[4-(2-ethylhexoxycarbonyl)phenyl] 4-(4-octoxyphenyl)benzoate
CID 67893826
butan-2-yl 6-[[4-(4-octoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate
CID 101111943
[4-[5-[4-[4-[4-(2-ethylhexoxy)phenyl]benzoyl]oxyphenoxy]pentoxy]phenyl] 4-[4-(2-ethylhexoxy)phenyl]benzoate
CID 122380529
2-ethylhexyl 4-(2-bromoethoxy)benzoate
CID 139473811
2-methylbutyl 4-(4-decoxyphenyl)benzoate
CID 86030946
6-methyloctyl 6-(4-octoxyphenyl)pyridine-3-carboxylate
CID 23180651
2-methylbutyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 20667892
2-methylbutyl 4-[4-(4-octoxybenzoyl)oxyphenyl]benzoate
CID 15752010
3-methyloctyl 2-(4-octoxyphenyl)pyrimidine-5-carboxylate
CID 23180688
1,2-bis[4-[4-[4-(2-ethylhexoxy)-N-[4-(2-ethylhexoxy)phenyl]anilino]phenyl]phenyl]ethane-1,2-dione
CID 102199896
ethyl 4-(4-pentoxyphenyl)benzoate
CID 70928367
4-(4-docosoxyphenyl)-N'-[4-(4-docosoxyphenyl)benzoyl]benzohydrazide
CID 102344080

Frequently Asked Questions

What is the IUPAC name of 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The IUPAC name of 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate (CID 101102286) is 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate.
What is the SMILES notation for 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The canonical SMILES for 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate is CCCCCCCCCCCCOc1ccc(-c2ccc(OCc3ccc(C(=O)OCC(CC)CCCC)cn3)cc2)cc1.
What is the InChIKey of 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
The InChIKey is IXPZHWJTHLDOIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H55NO4/c1-4-7-9-10-11-12-13-14-15-16-28-42-37-24-19-33(20-25-37)34-21-26-38(27-22-34)43-31-36-23-18-35(29-40-36)39(41)44-30-32(6-3)17-8-5-2/h18-27,29,32H,4-17,28,30-31H2,1-3H3.
What are the key properties of 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate?
2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate has a molecular weight of 601.87 g/mol, XLogP of 11.00, 23 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylhexyl 6-[[4-(4-dodecoxyphenyl)phenoxy]methyl]pyridine-3-carboxylate is sourced from PubChem (CID 101102286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).