5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid

C20H22O5 — CID 57064960

IUPAC5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1cc(C=CC(=O)CCc2ccc(C(=O)O)o2)ccc1O
InChIInChI=1S/C20H22O5/c1-20(2,3)16-12-13(5-10-17(16)22)4-6-14(21)7-8-15-9-11-18(25-15)19(23)24/h4-6,9-12,22H,7-8H2,1-3H3,(H,23,24)
InChIKeyZPBDQBJXMVZBGN-UHFFFAOYSA-N
MW342.39 g/mol
LogP4.20
Rot. Bonds6

About 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid

5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid (PubChem CID 57064960) has the molecular formula C20H22O5 and a molecular weight of 342.39 g/mol. Its IUPAC name is 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid
PubChem CID57064960
Molecular FormulaC20H22O5
Molecular Weight342.39 g/mol
Exact Mass342.15
IUPAC Name5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid
SMILESCC(C)(C)c1cc(C=CC(=O)CCc2ccc(C(=O)O)o2)ccc1O
InChIInChI=1S/C20H22O5/c1-20(2,3)16-12-13(5-10-17(16)22)4-6-14(21)7-8-15-9-11-18(25-15)19(23)24/h4-6,9-12,22H,7-8H2,1-3H3,(H,23,24)
InChIKeyZPBDQBJXMVZBGN-UHFFFAOYSA-N
XLogP4.20
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one
CID 57003252
1-(3-tert-butyl-4-hydroxyphenyl)-5,5-dimethylhex-1-en-3-one
CID 173361101
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid
CID 19087131
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 54335344
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934
[4-[(E)-5-(4-acetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 102288396
[2-acetyloxy-4-[(E)-5-(3,4-diacetyloxyphenyl)-3-oxopent-4-enyl]phenyl] acetate
CID 141361443
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
2-tert-butyl-4-(4-chlorobut-1-enyl)phenol
CID 170499691
4-(3-tert-butyl-4-hydroxyphenyl)butanoic acid;ethane-1,2-diol
CID 174372134

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid?
The IUPAC name of 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid (CID 57064960) is 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid is CC(C)(C)c1cc(C=CC(=O)CCc2ccc(C(=O)O)o2)ccc1O.
What is the InChIKey of 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid?
The InChIKey is ZPBDQBJXMVZBGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O5/c1-20(2,3)16-12-13(5-10-17(16)22)4-6-14(21)7-8-15-9-11-18(25-15)19(23)24/h4-6,9-12,22H,7-8H2,1-3H3,(H,23,24).
What are the key properties of 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid?
5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid has a molecular weight of 342.39 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid is sourced from PubChem (CID 57064960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).