(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one

C25H32O3 — CID 88620506

IUPAC(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCc1ccc(/C=C/C(=O)c2c(O)cccc2O)cc1
InChIInChI=1S/C25H32O3/c1-2-3-4-5-6-7-8-9-11-20-14-16-21(17-15-20)18-19-24(28)25-22(26)12-10-13-23(25)27/h10,12-19,26-27H,2-9,11H2,1H3/b19-18+
InChIKeyBTIMXIUNOGKLCM-VHEBQXMUSA-N
MW380.53 g/mol
LogP6.68
Rot. Bonds12

About (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one

(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one (PubChem CID 88620506) has the molecular formula C25H32O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
PubChem CID88620506
Molecular FormulaC25H32O3
Molecular Weight380.53 g/mol
Exact Mass380.24
IUPAC Name(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one
SMILESCCCCCCCCCCc1ccc(/C=C/C(=O)c2c(O)cccc2O)cc1
InChIInChI=1S/C25H32O3/c1-2-3-4-5-6-7-8-9-11-20-14-16-21(17-15-20)18-19-24(28)25-22(26)12-10-13-23(25)27/h10,12-19,26-27H,2-9,11H2,1H3/b19-18+
InChIKeyBTIMXIUNOGKLCM-VHEBQXMUSA-N
XLogP6.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.53
LogP ≤ 56.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-hexylphenyl)but-3-en-2-one
CID 54408874
1-(2,4,5-trihydroxyphenyl)-3-(4-undecylphenyl)prop-2-en-1-one
CID 173393732
3-(4-heptylphenyl)-1-(2,4,6-tribromophenyl)prop-2-en-1-one
CID 70379258
(E)-3-(4-octylphenyl)prop-2-enoyl chloride
CID 88828475
1-(2-bromophenyl)-3-(4-heptylphenyl)prop-2-en-1-one
CID 70379230
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-dodecylphenyl)-1-(2,3,4-trimethylphenyl)prop-2-en-1-one
CID 70379652
ethyl 3-(4-hexylphenyl)prop-2-enoate
CID 72756118
ethyl (Z)-3-(4-hexylphenyl)prop-2-enoate
CID 11219172
1-(3-hexadecylphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 57295577

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one (CID 88620506) is (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one is CCCCCCCCCCc1ccc(/C=C/C(=O)c2c(O)cccc2O)cc1.
What is the InChIKey of (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one?
The InChIKey is BTIMXIUNOGKLCM-VHEBQXMUSA-N. The full InChI is InChI=1S/C25H32O3/c1-2-3-4-5-6-7-8-9-11-20-14-16-21(17-15-20)18-19-24(28)25-22(26)12-10-13-23(25)27/h10,12-19,26-27H,2-9,11H2,1H3/b19-18+.
What are the key properties of (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one?
(E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one has a molecular weight of 380.53 g/mol, XLogP of 6.68, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-decylphenyl)-1-(2,6-dihydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 88620506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).