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

C31H44O6 — CID 89104241

IUPAC(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(O)c(C(=O)/C=C/c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1
InChIInChI=1S/C31H44O6/c1-5-9-17-34-25-22-27(33)31(30(23-25)37-20-12-8-4)26(32)15-13-24-14-16-28(35-18-10-6-2)29(21-24)36-19-11-7-3/h13-16,21-23,33H,5-12,17-20H2,1-4H3/b15-13+
InChIKeyPPUOLBSFMTZWJO-FYWRMAATSA-N
MW512.69 g/mol
LogP8.00
Rot. Bonds19

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

(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one (PubChem CID 89104241) has the molecular formula C31H44O6 and a molecular weight of 512.69 g/mol. Its IUPAC name is (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
PubChem CID89104241
Molecular FormulaC31H44O6
Molecular Weight512.69 g/mol
Exact Mass512.31
IUPAC Name(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(O)c(C(=O)/C=C/c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1
InChIInChI=1S/C31H44O6/c1-5-9-17-34-25-22-27(33)31(30(23-25)37-20-12-8-4)26(32)15-13-24-14-16-28(35-18-10-6-2)29(21-24)36-19-11-7-3/h13-16,21-23,33H,5-12,17-20H2,1-4H3/b15-13+
InChIKeyPPUOLBSFMTZWJO-FYWRMAATSA-N
XLogP8.00
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.69
LogP ≤ 58.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
1-[2,4-bis(ethoxymethoxy)-6-hydroxyphenyl]-3-[3,4-bis(ethoxymethoxy)phenyl]prop-2-en-1-one
CID 53407496
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-one
CID 16555480
3-(4-butoxy-3-ethoxyphenyl)prop-2-enoic acid
CID 3838298
(E)-3-(3-butoxy-4-methoxyphenyl)-1-(2-hydroxy-4,5-dimethylphenyl)prop-2-en-1-one
CID 89411428
(E)-1-[4-[4-(diethylamino)butoxy]-2,6-dihydroxyphenyl]-3-[4-[4-(diethylamino)butoxy]phenyl]prop-2-en-1-one
CID 162665033
3-(4-bromophenyl)-1-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 4191103
(E)-3-(4-butoxy-3-ethoxyphenyl)-N-(4-hydroxyphenyl)prop-2-enamide
CID 102534909
(E)-3-(3-ethoxy-4-pentoxyphenyl)prop-2-enoic acid
CID 9149606
(E)-3-(4-butoxy-3-methoxyphenyl)prop-2-enoyl chloride
CID 21322652
(E)-1-(4-hexoxy-2-hydroxyphenyl)-3-(4-methylphenyl)prop-2-en-1-one
CID 67541390
(4-butoxyphenyl) 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 91554965

Frequently Asked Questions

What is the IUPAC name of (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one (CID 89104241) is (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one is CCCCOc1cc(O)c(C(=O)/C=C/c2ccc(OCCCC)c(OCCCC)c2)c(OCCCC)c1.
What is the InChIKey of (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one?
The InChIKey is PPUOLBSFMTZWJO-FYWRMAATSA-N. The full InChI is InChI=1S/C31H44O6/c1-5-9-17-34-25-22-27(33)31(30(23-25)37-20-12-8-4)26(32)15-13-24-14-16-28(35-18-10-6-2)29(21-24)36-19-11-7-3/h13-16,21-23,33H,5-12,17-20H2,1-4H3/b15-13+.
What are the key properties of (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one?
(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one has a molecular weight of 512.69 g/mol, XLogP of 8.00, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 89104241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).