4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid

C20H22O4 — CID 139791563

IUPAC4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C20H22O4/c1-2-3-4-13-24-19-14-16(9-12-18(19)21)6-5-15-7-10-17(11-8-15)20(22)23/h5-12,14,21H,2-4,13H2,1H3,(H,22,23)
InChIKeyQBKDIVYTMROFIZ-UHFFFAOYSA-N
MW326.39 g/mol
LogP4.83
Rot. Bonds8

About 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid

4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid (PubChem CID 139791563) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
PubChem CID139791563
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1O
InChIInChI=1S/C20H22O4/c1-2-3-4-13-24-19-14-16(9-12-18(19)21)6-5-15-7-10-17(11-8-15)20(22)23/h5-12,14,21H,2-4,13H2,1H3,(H,22,23)
InChIKeyQBKDIVYTMROFIZ-UHFFFAOYSA-N
XLogP4.83
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[4-(1-adamantyl)-3-heptoxyphenyl]ethenyl]benzoic acid
CID 67584296
3,4-di(tridecoxy)benzoic acid
CID 66940296
3,5-bis[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]benzoic acid
CID 132542510
(1E,6E)-1-(4-hydroxy-3-methoxyphenyl)-7-(3-methoxy-4-pentoxyphenyl)hepta-1,6-diene-3,5-dione
CID 46946665
2-pentoxyterephthalic acid
CID 86182031
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
2-octadecoxyterephthalic acid
CID 142668937
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(Z)-4-(3-butoxy-4-hydroxyphenyl)-3-methoxybut-3-en-2-one
CID 59574924
tris[4-[(E)-2-(3,4-dihexoxyphenyl)ethenyl]phenyl]methanol
CID 42624735
2-methoxy-1-pentoxy-4-[(E)-2-phenylethenyl]benzene
CID 102312295
3,4-bis(octadec-9-enoxy)benzoic acid
CID 67144048

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid (CID 139791563) is 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid is CCCCCOc1cc(C=Cc2ccc(C(=O)O)cc2)ccc1O.
What is the InChIKey of 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid?
The InChIKey is QBKDIVYTMROFIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-3-4-13-24-19-14-16(9-12-18(19)21)6-5-15-7-10-17(11-8-15)20(22)23/h5-12,14,21H,2-4,13H2,1H3,(H,22,23).
What are the key properties of 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid?
4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid has a molecular weight of 326.39 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3-pentoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 139791563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).