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

C39H51NO5 — CID 19809883

IUPAC[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C39H51NO5/c1-4-5-6-11-14-17-32-18-27-37(40-30-32)33-19-25-36(26-20-33)45-39(42)34-21-23-35(24-22-34)43-28-15-12-9-7-8-10-13-16-29-44-38(41)31(2)3/h18-27,30H,2,4-17,28-29H2,1,3H3
InChIKeyIWIFSMRWIPLPNG-UHFFFAOYSA-N
MW613.84 g/mol
LogP10.10
Rot. Bonds22

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

[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate (PubChem CID 19809883) has the molecular formula C39H51NO5 and a molecular weight of 613.84 g/mol. Its IUPAC name is [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate.

Molecular Properties

Compound Name[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
PubChem CID19809883
Molecular FormulaC39H51NO5
Molecular Weight613.84 g/mol
Exact Mass613.38
IUPAC Name[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
SMILESC=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)cc1
InChIInChI=1S/C39H51NO5/c1-4-5-6-11-14-17-32-18-27-37(40-30-32)33-19-25-36(26-20-33)45-39(42)34-21-23-35(24-22-34)43-28-15-12-9-7-8-10-13-16-29-44-38(41)31(2)3/h18-27,30H,2,4-17,28-29H2,1,3H3
InChIKeyIWIFSMRWIPLPNG-UHFFFAOYSA-N
XLogP10.10
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.84
LogP ≤ 510.10
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-ethyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate
CID 19809920
(4-pentoxyphenyl) 4-(5-pentyl-2-pyridinyl)benzoate
CID 3539341
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[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
[6-(4-butoxyphenyl)-3-pyridinyl] 4-nonylbenzoate
CID 139624220
[4-(5-propyl-2-pyridinyl)phenyl] 4-butoxybenzoate
CID 5027544

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The IUPAC name of [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate (CID 19809883) is [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate.
What is the SMILES notation for [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The canonical SMILES for [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate is C=C(C)C(=O)OCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(CCCCCCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
The InChIKey is IWIFSMRWIPLPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H51NO5/c1-4-5-6-11-14-17-32-18-27-37(40-30-32)33-19-25-36(26-20-33)45-39(42)34-21-23-35(24-22-34)43-28-15-12-9-7-8-10-13-16-29-44-38(41)31(2)3/h18-27,30H,2,4-17,28-29H2,1,3H3.
What are the key properties of [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate?
[4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate has a molecular weight of 613.84 g/mol, XLogP of 10.10, 22 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptyl-2-pyridinyl)phenyl] 4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate is sourced from PubChem (CID 19809883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).