[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

C37H47NO6 — CID 19809946

IUPAC[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cn3)cc2)cc1
InChIInChI=1S/C37H47NO6/c1-3-5-13-26-42-34-24-25-35(38-29-34)30-16-22-33(23-17-30)44-37(40)31-18-20-32(21-19-31)41-27-14-11-9-7-6-8-10-12-15-28-43-36(39)4-2/h4,16-25,29H,2-3,5-15,26-28H2,1H3
InChIKeyFFGNNONMRJKECT-UHFFFAOYSA-N
MW601.78 g/mol
LogP9.16
Rot. Bonds22

About [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate

[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (PubChem CID 19809946) has the molecular formula C37H47NO6 and a molecular weight of 601.78 g/mol. Its IUPAC name is [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.

Molecular Properties

Compound Name[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
PubChem CID19809946
Molecular FormulaC37H47NO6
Molecular Weight601.78 g/mol
Exact Mass601.34
IUPAC Name[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cn3)cc2)cc1
InChIInChI=1S/C37H47NO6/c1-3-5-13-26-42-34-24-25-35(38-29-34)30-16-22-33(23-17-30)44-37(40)31-18-20-32(21-19-31)41-27-14-11-9-7-6-8-10-12-15-28-43-36(39)4-2/h4,16-25,29H,2-3,5-15,26-28H2,1H3
InChIKeyFFGNNONMRJKECT-UHFFFAOYSA-N
XLogP9.16
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds22
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.78
LogP ≤ 59.16
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'}

Analyze [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
CID 19809963
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenoxy]methyl]phenyl] 4-hexoxybenzoate
CID 59386494
[4-(5-hexoxy-2-pyridinyl)phenyl] 4-hexylbenzoate
CID 139624097
[4-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methoxy]phenyl] 4-hexoxybenzoate
CID 59386488
[4-(5-decoxy-2-pyridinyl)phenyl] 4-decylbenzoate
CID 139624208
[4-(5-decoxy-2-pyridinyl)phenyl] 4-octylbenzoate
CID 139624169
[4-[(4-hexoxyphenoxy)methyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 59386505
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[6-(4-heptoxyphenyl)-3-pyridinyl] 4-hexylbenzoate
CID 139624084
[6-(4-hexoxyphenyl)-3-pyridinyl] 4-butylbenzoate
CID 139624157

Frequently Asked Questions

What is the IUPAC name of [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The IUPAC name of [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate (CID 19809946) is [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate.
What is the SMILES notation for [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The canonical SMILES for [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is C=CC(=O)OCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCCCCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
The InChIKey is FFGNNONMRJKECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47NO6/c1-3-5-13-26-42-34-24-25-35(38-29-34)30-16-22-33(23-17-30)44-37(40)31-18-20-32(21-19-31)41-27-14-11-9-7-6-8-10-12-15-28-43-36(39)4-2/h4,16-25,29H,2-3,5-15,26-28H2,1H3.
What are the key properties of [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate?
[4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate has a molecular weight of 601.78 g/mol, XLogP of 9.16, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate is sourced from PubChem (CID 19809946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).