3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

C25H32O4 — CID 54442956

IUPAC3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C)c(OCCCC)c1
InChIInChI=1S/C25H32O4/c1-5-7-15-28-23-17-21(19(3)25(18-23)29-16-8-6-2)11-14-24(26)20-9-12-22(27-4)13-10-20/h9-14,17-18H,5-8,15-16H2,1-4H3
InChIKeyWPLIUNILZUTHAQ-UHFFFAOYSA-N
MW396.53 g/mol
LogP6.26
Rot. Bonds12

About 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one

3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 54442956) has the molecular formula C25H32O4 and a molecular weight of 396.53 g/mol. Its IUPAC name is 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
PubChem CID54442956
Molecular FormulaC25H32O4
Molecular Weight396.53 g/mol
Exact Mass396.23
IUPAC Name3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C)c(OCCCC)c1
InChIInChI=1S/C25H32O4/c1-5-7-15-28-23-17-21(19(3)25(18-23)29-16-8-6-2)11-14-24(26)20-9-12-22(27-4)13-10-20/h9-14,17-18H,5-8,15-16H2,1-4H3
InChIKeyWPLIUNILZUTHAQ-UHFFFAOYSA-N
XLogP6.26
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3,5-diethoxy-2-methylphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 67778408
(E)-3-[2,4-dimethoxy-6-[(E)-2-(4-methoxyphenyl)ethenyl]phenyl]-1-(4-hexoxyphenyl)prop-2-en-1-one
CID 54581750
(E)-3-(3,5-dimethoxy-2-methylphenyl)-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 67777793
3-(2-tert-butyl-3,5-diethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54336354
(E)-3-(2,4-dibutoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 18178560
(E)-3-(3,5-dimethoxyphenyl)-1-(4-pentoxyphenyl)prop-2-en-1-one
CID 70291591
3-(2-ethoxyphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 78787127
3-[3,5-bis[(2-methylpropan-2-yl)oxy]-2-propylphenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54312481
3-(2,5-dimethoxyphenyl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]prop-2-en-1-one
CID 69215001
3-(2-tert-butyl-3,5-dimethoxyphenyl)-1-(4-ethoxyphenyl)prop-2-en-1-one
CID 54217160
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
(E)-1-(4-hexadecoxyphenyl)-3-(4-tetradecoxyphenyl)prop-2-en-1-one
CID 132575724

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one (CID 54442956) is 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is CCCCOc1cc(C=CC(=O)c2ccc(OC)cc2)c(C)c(OCCCC)c1.
What is the InChIKey of 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
The InChIKey is WPLIUNILZUTHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32O4/c1-5-7-15-28-23-17-21(19(3)25(18-23)29-16-8-6-2)11-14-24(26)20-9-12-22(27-4)13-10-20/h9-14,17-18H,5-8,15-16H2,1-4H3.
What are the key properties of 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one?
3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 396.53 g/mol, XLogP of 6.26, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 54442956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).