[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate

C34H41NO5 — CID 19809920

IUPAC[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)cc1
InChIInChI=1S/C34H41NO5/c1-4-27-13-22-32(35-25-27)28-14-20-31(21-15-28)40-34(37)29-16-18-30(19-17-29)38-23-11-9-7-5-6-8-10-12-24-39-33(36)26(2)3/h13-22,25H,2,4-12,23-24H2,1,3H3
InChIKeyOCYRTZUHSQRMIF-UHFFFAOYSA-N
MW543.70 g/mol
LogP8.15
Rot. Bonds17

About [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate

[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate (PubChem CID 19809920) has the molecular formula C34H41NO5 and a molecular weight of 543.70 g/mol. Its IUPAC name is [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate.

Molecular Properties

Compound Name[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
PubChem CID19809920
Molecular FormulaC34H41NO5
Molecular Weight543.70 g/mol
Exact Mass543.30
IUPAC Name[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)cc1
InChIInChI=1S/C34H41NO5/c1-4-27-13-22-32(35-25-27)28-14-20-31(21-15-28)40-34(37)29-16-18-30(19-17-29)38-23-11-9-7-5-6-8-10-12-24-39-33(36)26(2)3/h13-22,25H,2,4-12,23-24H2,1,3H3
InChIKeyOCYRTZUHSQRMIF-UHFFFAOYSA-N
XLogP8.15
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.70
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-(5-hexyl-2-pyridinyl)phenyl] 4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate
CID 19809997
[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809883
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017
(4-butoxyphenyl) 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 122403245
[4-[10-(2-methylprop-2-enoyloxy)decoxy]phenyl] 4-hexoxybenzoate
CID 102272400
pentyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58027852
[4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenoxy]phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 142733207
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 170647400
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659
(4-hexylphenyl) 4-(5-ethyl-2-pyridinyl)benzoate
CID 3941516

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The IUPAC name of [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate (CID 19809920) is [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate.
What is the SMILES notation for [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The canonical SMILES for [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The InChIKey is OCYRTZUHSQRMIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41NO5/c1-4-27-13-22-32(35-25-27)28-14-20-31(21-15-28)40-34(37)29-16-18-30(19-17-29)38-23-11-9-7-5-6-8-10-12-24-39-33(36)26(2)3/h13-22,25H,2,4-12,23-24H2,1,3H3.
What are the key properties of [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
[4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate has a molecular weight of 543.70 g/mol, XLogP of 8.15, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate is sourced from PubChem (CID 19809920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).