[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate

C32H37NO6 — CID 19809963

IUPAC[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-3-31(34)38-23-11-9-7-5-6-8-10-22-37-27-16-14-26(15-17-27)32(35)39-28-18-12-25(13-19-28)30-21-20-29(24-33-30)36-4-2/h3,12-21,24H,1,4-11,22-23H2,2H3
InChIKeyKOGJKQSVQJUOIJ-UHFFFAOYSA-N
MW531.65 g/mol
LogP7.21
Rot. Bonds17

About [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate

[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate (PubChem CID 19809963) has the molecular formula C32H37NO6 and a molecular weight of 531.65 g/mol. Its IUPAC name is [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate.

Molecular Properties

Compound Name[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
PubChem CID19809963
Molecular FormulaC32H37NO6
Molecular Weight531.65 g/mol
Exact Mass531.26
IUPAC Name[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate
SMILESC=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1
InChIInChI=1S/C32H37NO6/c1-3-31(34)38-23-11-9-7-5-6-8-10-22-37-27-16-14-26(15-17-27)32(35)39-28-18-12-25(13-19-28)30-21-20-29(24-33-30)36-4-2/h3,12-21,24H,1,4-11,22-23H2,2H3
InChIKeyKOGJKQSVQJUOIJ-UHFFFAOYSA-N
XLogP7.21
TPSA83.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 57.21
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-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)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-pentoxy-2-pyridinyl)phenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 19809946
[4-(5-propoxy-2-pyridinyl)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 19809890
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-[11-(2-methylprop-2-enoyloxy)undecoxy]benzoate
CID 19810017
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 10165717
[(2S)-1-ethoxy-1-oxopropan-2-yl] 4-[4-[4-(9-prop-2-enoyloxynonoxy)benzoyl]oxyphenyl]benzoate
CID 91499835
[4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-[4-(4-prop-2-enoyloxybutoxy)phenyl]benzoate
CID 118547337
[4-(6-prop-2-enoyloxyhexoxy)phenyl] 4-[4-(6-bromohexoxy)phenyl]benzoate
CID 102233914
[4-(4-methoxyphenyl)phenyl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59668546
[4-[1-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]ethyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 121311027
[4-[4-(8-hydroxyoctoxy)benzoyl]oxyphenyl] 4-(11-prop-2-enoyloxyundecoxy)benzoate
CID 58019589
4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxybenzoic acid
CID 23516352
[4-(4-ethoxy-4-oxobutoxy)carbonylphenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 141275696

Frequently Asked Questions

What is the IUPAC name of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate?
The IUPAC name of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate (CID 19809963) is [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate.
What is the SMILES notation for [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate?
The canonical SMILES for [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate is C=CC(=O)OCCCCCCCCCOc1ccc(C(=O)Oc2ccc(-c3ccc(OCC)cn3)cc2)cc1.
What is the InChIKey of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate?
The InChIKey is KOGJKQSVQJUOIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37NO6/c1-3-31(34)38-23-11-9-7-5-6-8-10-22-37-27-16-14-26(15-17-27)32(35)39-28-18-12-25(13-19-28)30-21-20-29(24-33-30)36-4-2/h3,12-21,24H,1,4-11,22-23H2,2H3.
What are the key properties of [4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate?
[4-(5-ethoxy-2-pyridinyl)phenyl] 4-(9-prop-2-enoyloxynonoxy)benzoate has a molecular weight of 531.65 g/mol, XLogP of 7.21, 17 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-(9-prop-2-enoyloxynonoxy)benzoate is sourced from PubChem (CID 19809963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).