2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid

C20H22O4 — CID 124645722

IUPAC2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCOc1ccc(/C=C/c2cccc(O)c2C(=O)O)cc1
InChIInChI=1S/C20H22O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-13,21H,2-4,14H2,1H3,(H,22,23)/b11-8+
InChIKeyJZTUSBQKQHUSQE-DHZHZOJOSA-N
MW326.39 g/mol
LogP4.83
Rot. Bonds8

About 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid

2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid (PubChem CID 124645722) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid
PubChem CID124645722
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid
SMILESCCCCCOc1ccc(/C=C/c2cccc(O)c2C(=O)O)cc1
InChIInChI=1S/C20H22O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-13,21H,2-4,14H2,1H3,(H,22,23)/b11-8+
InChIKeyJZTUSBQKQHUSQE-DHZHZOJOSA-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

1,2-bis[2-(4-pentadecoxyphenyl)ethenyl]benzene
CID 141172916
3-(4-decoxyphenyl)prop-2-enoic acid
CID 3472198
1-hexoxy-4-[(E)-2-[4-[(E)-2-[4-[4-[(E)-2-[4-[(E)-2-(4-hexoxyphenyl)ethenyl]phenyl]ethenyl]phenyl]phenyl]ethenyl]phenyl]ethenyl]benzene
CID 101334756
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221
(4-butoxyphenyl) 3-(4-pentoxyphenyl)prop-2-enoate
CID 91291919
4-[3-(4-hexoxyphenyl)-3-oxoprop-1-enyl]benzoic acid
CID 71347268
(E)-3-(4-octadecoxyphenyl)prop-2-enoyl chloride
CID 11059159
1-hexoxy-4-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 163706306
N'-[4-[(E)-2-(4-dodecoxyphenyl)ethenyl]phenyl]oxamide
CID 11503325
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
methyl 3-(4-hexoxyphenyl)prop-2-enoate
CID 54420743
4-[2-(4-hexoxyphenyl)ethenyl]pyridine;pyridine
CID 69499097

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid (CID 124645722) is 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid is CCCCCOc1ccc(/C=C/c2cccc(O)c2C(=O)O)cc1.
What is the InChIKey of 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid?
The InChIKey is JZTUSBQKQHUSQE-DHZHZOJOSA-N. The full InChI is InChI=1S/C20H22O4/c1-2-3-4-14-24-17-12-9-15(10-13-17)8-11-16-6-5-7-18(21)19(16)20(22)23/h5-13,21H,2-4,14H2,1H3,(H,22,23)/b11-8+.
What are the key properties of 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid?
2-hydroxy-6-[(E)-2-(4-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 2-hydroxy-6-[(E)-2-(4-pentoxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 124645722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).