3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one

C39H60O7 — CID 91579414

IUPAC3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(OCCCC)c(C=CC(=O)c2c(OCCCC)c(OCCCC)cc(OCCCC)c2OCCCC)c1
InChIInChI=1S/C39H60O7/c1-7-13-23-41-32-20-22-34(42-24-14-8-2)31(29-32)19-21-33(40)37-38(45-27-17-11-5)35(43-25-15-9-3)30-36(44-26-16-10-4)39(37)46-28-18-12-6/h19-22,29-30H,7-18,23-28H2,1-6H3
InChIKeyXXJJNBJGIZKEHQ-UHFFFAOYSA-N
MW640.90 g/mol
LogP10.66
Rot. Bonds27

About 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one

3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one (PubChem CID 91579414) has the molecular formula C39H60O7 and a molecular weight of 640.90 g/mol. Its IUPAC name is 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
PubChem CID91579414
Molecular FormulaC39H60O7
Molecular Weight640.90 g/mol
Exact Mass640.43
IUPAC Name3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(OCCCC)c(C=CC(=O)c2c(OCCCC)c(OCCCC)cc(OCCCC)c2OCCCC)c1
InChIInChI=1S/C39H60O7/c1-7-13-23-41-32-20-22-34(42-24-14-8-2)31(29-32)19-21-33(40)37-38(45-27-17-11-5)35(43-25-15-9-3)30-36(44-26-16-10-4)39(37)46-28-18-12-6/h19-22,29-30H,7-18,23-28H2,1-6H3
InChIKeyXXJJNBJGIZKEHQ-UHFFFAOYSA-N
XLogP10.66
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds27
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.90
LogP ≤ 510.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
CID 70017680
3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
3-(3,5-dibutoxy-2-methylphenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 54442956
(E)-3-(4-butoxyphenyl)-1-(2,4-dibutoxy-6-hydroxyphenyl)prop-2-en-1-one
CID 89141541
(E)-1-(2,4-dibutoxy-6-hydroxyphenyl)-3-(3,4-dibutoxyphenyl)prop-2-en-1-one
CID 89104241
(E)-3-(5-methoxy-2-propoxyphenyl)prop-2-enoic acid
CID 43267828
3-[2,5-di(hexan-3-yloxy)phenyl]-1-[2,3,6-tri(hexan-3-yloxy)phenyl]prop-2-en-1-one
CID 70289791
(E)-3-(2,4-dibutoxyphenyl)-1-(4-prop-1-en-2-yloxyphenyl)prop-2-en-1-one
CID 18178560
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
(E)-3-[2,5-di(propan-2-yloxy)phenyl]-1-[2,3,6-tri(propan-2-yloxy)phenyl]prop-2-en-1-one
CID 70017849
2-ethenyl-1,4-di(tetradecoxy)benzene
CID 102407771

Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one (CID 91579414) is 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(OCCCC)c(C=CC(=O)c2c(OCCCC)c(OCCCC)cc(OCCCC)c2OCCCC)c1.
What is the InChIKey of 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one?
The InChIKey is XXJJNBJGIZKEHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H60O7/c1-7-13-23-41-32-20-22-34(42-24-14-8-2)31(29-32)19-21-33(40)37-38(45-27-17-11-5)35(43-25-15-9-3)30-36(44-26-16-10-4)39(37)46-28-18-12-6/h19-22,29-30H,7-18,23-28H2,1-6H3.
What are the key properties of 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one?
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one has a molecular weight of 640.90 g/mol, XLogP of 10.66, 27 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 91579414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).