1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one

C26H34O4 — CID 173393732

IUPAC1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCc1ccc(C=CC(=O)c2cc(O)c(O)cc2O)cc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-23(27)22-18-25(29)26(30)19-24(22)28/h12-19,28-30H,2-11H2,1H3
InChIKeyPEPKELKKDUJUSM-UHFFFAOYSA-N
MW410.55 g/mol
LogP6.77
Rot. Bonds13

About 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one

1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one (PubChem CID 173393732) has the molecular formula C26H34O4 and a molecular weight of 410.55 g/mol. Its IUPAC name is 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
PubChem CID173393732
Molecular FormulaC26H34O4
Molecular Weight410.55 g/mol
Exact Mass410.25
IUPAC Name1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCCc1ccc(C=CC(=O)c2cc(O)c(O)cc2O)cc1
InChIInChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-23(27)22-18-25(29)26(30)19-24(22)28/h12-19,28-30H,2-11H2,1H3
InChIKeyPEPKELKKDUJUSM-UHFFFAOYSA-N
XLogP6.77
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.55
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
CID 88620506
3-(4-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258
3-[4-[3-(4-octylphenyl)-3-oxoprop-1-enyl]phenyl]prop-2-enoyl chloride
CID 154110005
(E)-3-(4-methylsulfanylphenyl)-1-(4-nonylphenyl)prop-2-en-1-one
CID 19824573
(E)-1-(4-dodecylphenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 19824615
3-(4-octadecylphenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 70379622
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172

Frequently Asked Questions

What is the IUPAC name of 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one?
The IUPAC name of 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one (CID 173393732) is 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one?
The canonical SMILES for 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one is CCCCCCCCCCCc1ccc(C=CC(=O)c2cc(O)c(O)cc2O)cc1.
What is the InChIKey of 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one?
The InChIKey is PEPKELKKDUJUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O4/c1-2-3-4-5-6-7-8-9-10-11-20-12-14-21(15-13-20)16-17-23(27)22-18-25(29)26(30)19-24(22)28/h12-19,28-30H,2-11H2,1H3.
What are the key properties of 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one?
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one has a molecular weight of 410.55 g/mol, XLogP of 6.77, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one is sourced from PubChem (CID 173393732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).