5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate

C20H20O5 — CID 70400731

IUPAC5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate
SMILESC=CCOC(=O)CCCC(=O)Oc1cc(O)ccc1-c1ccccc1
InChIInChI=1S/C20H20O5/c1-2-13-24-19(22)9-6-10-20(23)25-18-14-16(21)11-12-17(18)15-7-4-3-5-8-15/h2-5,7-8,11-12,14,21H,1,6,9-10,13H2
InChIKeyPITXQRURLKUFHR-UHFFFAOYSA-N
MW340.38 g/mol
LogP3.86
Rot. Bonds8

About 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate

5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate (PubChem CID 70400731) has the molecular formula C20H20O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate.

Molecular Properties

Compound Name5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate
PubChem CID70400731
Molecular FormulaC20H20O5
Molecular Weight340.38 g/mol
Exact Mass340.13
IUPAC Name5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate
SMILESC=CCOC(=O)CCCC(=O)Oc1cc(O)ccc1-c1ccccc1
InChIInChI=1S/C20H20O5/c1-2-13-24-19(22)9-6-10-20(23)25-18-14-16(21)11-12-17(18)15-7-4-3-5-8-15/h2-5,7-8,11-12,14,21H,1,6,9-10,13H2
InChIKeyPITXQRURLKUFHR-UHFFFAOYSA-N
XLogP3.86
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

diazulen-1-yl butanedioate
CID 91384946
1-O-pentyl 10-O-(2-phenylphenyl) decanedioate
CID 91725688
1-O-octyl 10-O-(2-phenylphenyl) decanedioate
CID 91725692
prop-2-enyl 4-hydroxybutanoate
CID 11367059
(5-hydroxy-2-phenylphenyl) hydrogen sulfate
CID 56634877
(3-oxo-3-prop-2-enoxypropyl)-phenylphosphinic acid
CID 58971179
prop-2-enyl 5-(4-hydroxyphenyl)-5-methylhexanoate
CID 19865075
formaldehyde;4-phenylbenzene-1,3-diol
CID 174408267
(3-hydroxy-4-phenylphenyl) prop-2-enoate
CID 175065018
prop-2-enyl 2-[4-(2-hydroxyphenyl)phenyl]acetate
CID 67659535
(2S)-5-oxo-2-(phenylmethoxycarbonylamino)-5-prop-2-enoxypentanoic acid
CID 102479995
bis[4-(3-oxo-3-prop-2-enoxypropyl)phenyl] heptanedioate
CID 159802088

Frequently Asked Questions

What is the IUPAC name of 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate?
The IUPAC name of 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate (CID 70400731) is 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate.
What is the SMILES notation for 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate?
The canonical SMILES for 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate is C=CCOC(=O)CCCC(=O)Oc1cc(O)ccc1-c1ccccc1.
What is the InChIKey of 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate?
The InChIKey is PITXQRURLKUFHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O5/c1-2-13-24-19(22)9-6-10-20(23)25-18-14-16(21)11-12-17(18)15-7-4-3-5-8-15/h2-5,7-8,11-12,14,21H,1,6,9-10,13H2.
What are the key properties of 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate?
5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate has a molecular weight of 340.38 g/mol, XLogP of 3.86, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(5-hydroxy-2-phenylphenyl) 1-O-prop-2-enyl pentanedioate is sourced from PubChem (CID 70400731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).