1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione

C20H20O4 — CID 54419007

IUPAC1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione
SMILESC/C=C/c1ccc(O)c(C(=O)C(=O)c2cc(CCC)ccc2O)c1
InChIInChI=1S/C20H20O4/c1-3-5-13-7-9-17(21)15(11-13)19(23)20(24)16-12-14(6-4-2)8-10-18(16)22/h3,5,7-12,21-22H,4,6H2,1-2H3/b5-3+
InChIKeyVZMDIZRPQQUAOZ-HWKANZROSA-N
MW324.38 g/mol
LogP4.15
Rot. Bonds6

About 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione

1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione (PubChem CID 54419007) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione
PubChem CID54419007
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Name1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione
SMILESC/C=C/c1ccc(O)c(C(=O)C(=O)c2cc(CCC)ccc2O)c1
InChIInChI=1S/C20H20O4/c1-3-5-13-7-9-17(21)15(11-13)19(23)20(24)16-12-14(6-4-2)8-10-18(16)22/h3,5,7-12,21-22H,4,6H2,1-2H3/b5-3+
InChIKeyVZMDIZRPQQUAOZ-HWKANZROSA-N
XLogP4.15
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[(E)-prop-1-enyl]-4-[2-(4-propylphenyl)ethyl]benzene
CID 22991601
1-[(Z)-prop-1-enyl]-3-propylbenzene
CID 144823919
1-(2-hydroxy-5-nonylphenyl)ethanone
CID 10869095
methyl 2-hydroxy-4-[2-(2-methoxy-4-propylphenyl)ethenyl]benzoate
CID 67364154
azane;4-propylbenzene-1,2-diol;hydrobromide
CID 18923739
2-hydroxy-5-propylcyclohepta-2,4,6-trien-1-one
CID 130028653
(E)-3-(4-propylphenyl)-N'-[(E)-3-(4-propylphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406109
(E)-3-(4-hydroxy-3-propylphenyl)prop-2-enoic acid
CID 174480631
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
2-ethyl-5-propylphenol
CID 522454
2,5-dipropylbenzoic acid
CID 139904729
methanol;(E)-3-(4-propylphenyl)prop-2-enal
CID 143472715

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione?
The IUPAC name of 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione (CID 54419007) is 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione?
The canonical SMILES for 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione is C/C=C/c1ccc(O)c(C(=O)C(=O)c2cc(CCC)ccc2O)c1.
What is the InChIKey of 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione?
The InChIKey is VZMDIZRPQQUAOZ-HWKANZROSA-N. The full InChI is InChI=1S/C20H20O4/c1-3-5-13-7-9-17(21)15(11-13)19(23)20(24)16-12-14(6-4-2)8-10-18(16)22/h3,5,7-12,21-22H,4,6H2,1-2H3/b5-3+.
What are the key properties of 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione?
1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione has a molecular weight of 324.38 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[(E)-prop-1-enyl]phenyl]-2-(2-hydroxy-5-propylphenyl)ethane-1,2-dione is sourced from PubChem (CID 54419007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).