(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one

C27H36O5 — CID 89141541

IUPAC(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCC)cc2OCCCC)cc1
InChIInChI=1S/C27H36O5/c1-4-7-16-30-22-13-10-21(11-14-22)12-15-24(28)27-25(29)19-23(31-17-8-5-2)20-26(27)32-18-9-6-3/h10-15,19-20,29H,4-9,16-18H2,1-3H3/b15-12+
InChIKeyJEULVMAZLKCAEG-NTCAYCPXSA-N
MW440.58 g/mol
LogP6.82
Rot. Bonds15

About (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one

(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one (PubChem CID 89141541) has the molecular formula C27H36O5 and a molecular weight of 440.58 g/mol. Its IUPAC name is (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
PubChem CID89141541
Molecular FormulaC27H36O5
Molecular Weight440.58 g/mol
Exact Mass440.26
IUPAC Name(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCC)cc2OCCCC)cc1
InChIInChI=1S/C27H36O5/c1-4-7-16-30-22-13-10-21(11-14-22)12-15-24(28)27-25(29)19-23(31-17-8-5-2)20-26(27)32-18-9-6-3/h10-15,19-20,29H,4-9,16-18H2,1-3H3/b15-12+
InChIKeyJEULVMAZLKCAEG-NTCAYCPXSA-N
XLogP6.82
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.58
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 89104241
(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
1-[2-hydroxy-4,6-bis(methoxymethoxy)phenyl]-3-(4-prop-2-enoxyphenyl)prop-2-en-1-one
CID 68935399
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
CID 53407496
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
4-(4-butoxyphenyl)but-3-en-2-one
CID 2772143
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724
(E)-1-(4-hydroxy-3-methoxyphenyl)-3-(4-propoxyphenyl)prop-2-en-1-one
CID 9448589
3-(4-chlorophenyl)-1-[2-hydroxy-4,6-bis(phenylmethoxy)phenyl]prop-2-en-1-one
CID 163323163
[4-[3-(4-acetyloxy-2-hydroxy-6-methoxyphenyl)-3-oxoprop-1-enyl]phenyl] acetate
CID 74110996
(E)-1-[4-[6-(diethylamino)hexoxy]-2-hydroxyphenyl]-3-[4-[6-(diethylamino)hexoxy]phenyl]prop-2-en-1-one
CID 155510534
1-(3-butoxyphenyl)-3-(4-octadecoxyphenyl)prop-2-en-1-one
CID 139681221

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one (CID 89141541) is (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one is CCCCOc1ccc(/C=C/C(=O)c2c(O)cc(OCCCC)cc2OCCCC)cc1.
What is the InChIKey of (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one?
The InChIKey is JEULVMAZLKCAEG-NTCAYCPXSA-N. The full InChI is InChI=1S/C27H36O5/c1-4-7-16-30-22-13-10-21(11-14-22)12-15-24(28)27-25(29)19-23(31-17-8-5-2)20-26(27)32-18-9-6-3/h10-15,19-20,29H,4-9,16-18H2,1-3H3/b15-12+.
What are the key properties of (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one?
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one has a molecular weight of 440.58 g/mol, XLogP of 6.82, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 89141541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).