[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate

C35H43NO6 — CID 19810017

IUPAC[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1
InChIInChI=1S/C35H43NO6/c1-4-39-32-22-23-33(36-26-32)28-14-20-31(21-15-28)42-35(38)29-16-18-30(19-17-29)40-24-12-10-8-6-5-7-9-11-13-25-41-34(37)27(2)3/h14-23,26H,2,4-13,24-25H2,1,3H3
InChIKeyFNSLRQRXMZWTSQ-UHFFFAOYSA-N
MW573.73 g/mol
LogP8.38
Rot. Bonds19

About [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate

[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate (PubChem CID 19810017) has the molecular formula C35H43NO6 and a molecular weight of 573.73 g/mol. Its IUPAC name is [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate.

Molecular Properties

Compound Name[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
PubChem CID19810017
Molecular FormulaC35H43NO6
Molecular Weight573.73 g/mol
Exact Mass573.31
IUPAC Name[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1
InChIInChI=1S/C35H43NO6/c1-4-39-32-22-23-33(36-26-32)28-14-20-31(21-15-28)42-35(38)29-16-18-30(19-17-29)40-24-12-10-8-6-5-7-9-11-13-25-41-34(37)27(2)3/h14-23,26H,2,4-13,24-25H2,1,3H3
InChIKeyFNSLRQRXMZWTSQ-UHFFFAOYSA-N
XLogP8.38
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809920
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[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-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-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-(2-methoxypyrimidin-5-yl)phenyl] 4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoate
CID 170647400
6-butanoyloxyhexyl 4-[4-[4-[6-(2-methylprop-2-enoyloxy)hexoxy]benzoyl]oxyphenyl]benzoate
CID 58019659

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate?
The IUPAC name of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate (CID 19810017) is [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate.
What is the SMILES notation for [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate?
The canonical SMILES for [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate?
The InChIKey is FNSLRQRXMZWTSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43NO6/c1-4-39-32-22-23-33(36-26-32)28-14-20-31(21-15-28)42-35(38)29-16-18-30(19-17-29)40-24-12-10-8-6-5-7-9-11-13-25-41-34(37)27(2)3/h14-23,26H,2,4-13,24-25H2,1,3H3.
What are the key properties of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate?
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate has a molecular weight of 573.73 g/mol, XLogP of 8.38, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate is sourced from PubChem (CID 19810017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).