1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one

C19H22O3 — CID 57003252

IUPAC1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one
SMILESCC(C)(C)c1cc(C=CC(=O)CCc2ccco2)ccc1O
InChIInChI=1S/C19H22O3/c1-19(2,3)17-13-14(7-11-18(17)21)6-8-15(20)9-10-16-5-4-12-22-16/h4-8,11-13,21H,9-10H2,1-3H3
InChIKeyWQQSKFWNUWGBIL-UHFFFAOYSA-N
MW298.38 g/mol
LogP4.50
Rot. Bonds5

About 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one

1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one (PubChem CID 57003252) has the molecular formula C19H22O3 and a molecular weight of 298.38 g/mol. Its IUPAC name is 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one.

Molecular Properties

Compound Name1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one
PubChem CID57003252
Molecular FormulaC19H22O3
Molecular Weight298.38 g/mol
Exact Mass298.16
IUPAC Name1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one
SMILESCC(C)(C)c1cc(C=CC(=O)CCc2ccco2)ccc1O
InChIInChI=1S/C19H22O3/c1-19(2,3)17-13-14(7-11-18(17)21)6-8-15(20)9-10-16-5-4-12-22-16/h4-8,11-13,21H,9-10H2,1-3H3
InChIKeyWQQSKFWNUWGBIL-UHFFFAOYSA-N
XLogP4.50
TPSA50.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[5-(3-tert-butyl-4-hydroxyphenyl)-3-oxopent-4-enyl]furan-2-carboxylic acid
CID 57064960
1,5-bis(furan-2-yl)pent-1-en-3-one
CID 76595416
tert-butyl 3-(furan-2-yl)propanoate
CID 63897010
1-(4-tert-butylphenyl)-4-(furan-2-yl)butan-2-one
CID 105089444
3-[3-(furan-2-yl)propanoylamino]-4-hydroxybenzoic acid
CID 107264676
6-(furan-2-yl)hexane-2,4-dione
CID 155288881
2-tert-butyl-4-(4-chlorobut-1-enyl)phenol
CID 170499691
(E)-6-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-ene-2,4-dione
CID 173345608
(E)-1-(3,4-dihydroxyphenyl)-6-phenylhex-1-en-3-one
CID 14407195
3-(furan-2-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]propanamide
CID 111481891
(E)-1-(3,4-dihydroxyphenyl)-5-(4-hydroxy-3-methoxyphenyl)pent-1-en-3-one
CID 71681706
(E)-1-(4-hydroxy-3-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 11550934

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one?
The IUPAC name of 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one (CID 57003252) is 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one.
What is the SMILES notation for 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one?
The canonical SMILES for 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one is CC(C)(C)c1cc(C=CC(=O)CCc2ccco2)ccc1O.
What is the InChIKey of 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one?
The InChIKey is WQQSKFWNUWGBIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22O3/c1-19(2,3)17-13-14(7-11-18(17)21)6-8-15(20)9-10-16-5-4-12-22-16/h4-8,11-13,21H,9-10H2,1-3H3.
What are the key properties of 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one?
1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one has a molecular weight of 298.38 g/mol, XLogP of 4.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-4-hydroxyphenyl)-5-(furan-2-yl)pent-1-en-3-one is sourced from PubChem (CID 57003252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).