4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid

C26H27NO4 — CID 102014240

IUPAC4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCOc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C26H27NO4/c28-26(29)23-9-13-25(14-10-23)31-20-4-2-1-3-19-30-24-11-7-21(8-12-24)5-6-22-15-17-27-18-16-22/h5-18H,1-4,19-20H2,(H,28,29)/b6-5+
InChIKeyWVQBZRVDHJAKAB-AATRIKPKSA-N
MW417.51 g/mol
LogP5.97
Rot. Bonds12

About 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid

4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid (PubChem CID 102014240) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid.

Molecular Properties

Compound Name4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
PubChem CID102014240
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Name4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid
SMILESO=C(O)c1ccc(OCCCCCCOc2ccc(/C=C/c3ccncc3)cc2)cc1
InChIInChI=1S/C26H27NO4/c28-26(29)23-9-13-25(14-10-23)31-20-4-2-1-3-19-30-24-11-7-21(8-12-24)5-6-22-15-17-27-18-16-22/h5-18H,1-4,19-20H2,(H,28,29)/b6-5+
InChIKeyWVQBZRVDHJAKAB-AATRIKPKSA-N
XLogP5.97
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[6-[4-(pyridin-4-ylmethylideneamino)phenoxy]hexoxy]benzoic acid
CID 102014245
4-[(E)-2-(4-decoxyphenyl)ethenyl]pyridine
CID 12055704
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
4-[(E)-2-[4-[2-[2-[2-[2-[2-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]phenyl]ethenyl]pyridine
CID 102398908
4-(4-hydroxybutoxy)benzoic acid
CID 15218596
4-(16-oxohexadecoxy)benzoic acid
CID 87286293
4-(7-carboxyheptoxy)benzoic acid
CID 54128004
N-[4-(2-fluoroethoxy)phenyl]-4-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 130185240
4-(3-hydroxypropoxy)benzoic acid
CID 13423286
4-(11-amino-11-oxoundecoxy)benzoic acid
CID 141366511

Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid?
The IUPAC name of 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid (CID 102014240) is 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid.
What is the SMILES notation for 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid?
The canonical SMILES for 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid is O=C(O)c1ccc(OCCCCCCOc2ccc(/C=C/c3ccncc3)cc2)cc1.
What is the InChIKey of 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid?
The InChIKey is WVQBZRVDHJAKAB-AATRIKPKSA-N. The full InChI is InChI=1S/C26H27NO4/c28-26(29)23-9-13-25(14-10-23)31-20-4-2-1-3-19-30-24-11-7-21(8-12-24)5-6-22-15-17-27-18-16-22/h5-18H,1-4,19-20H2,(H,28,29)/b6-5+.
What are the key properties of 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid?
4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid has a molecular weight of 417.51 g/mol, XLogP of 5.97, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-[(E)-2-pyridin-4-ylethenyl]phenoxy]hexoxy]benzoic acid is sourced from PubChem (CID 102014240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).