3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one

C33H48O5 — CID 70017680

IUPAC3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCC)ccc(OCCCC)c1OCCCC
InChIInChI=1S/C33H48O5/c1-6-11-21-35-29-18-15-26(10-5)25-27(29)16-17-28(34)32-30(36-22-12-7-2)19-20-31(37-23-13-8-3)33(32)38-24-14-9-4/h15-20,25H,6-14,21-24H2,1-5H3
InChIKeyQXNGWJXSGSKBJL-UHFFFAOYSA-N
MW524.74 g/mol
LogP8.86
Rot. Bonds20

About 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one

3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one (PubChem CID 70017680) has the molecular formula C33H48O5 and a molecular weight of 524.74 g/mol. Its IUPAC name is 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
PubChem CID70017680
Molecular FormulaC33H48O5
Molecular Weight524.74 g/mol
Exact Mass524.35
IUPAC Name3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one
SMILESCCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCC)ccc(OCCCC)c1OCCCC
InChIInChI=1S/C33H48O5/c1-6-11-21-35-29-18-15-26(10-5)25-27(29)16-17-28(34)32-30(36-22-12-7-2)19-20-31(37-23-13-8-3)33(32)38-24-14-9-4/h15-20,25H,6-14,21-24H2,1-5H3
InChIKeyQXNGWJXSGSKBJL-UHFFFAOYSA-N
XLogP8.86
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.74
LogP ≤ 58.86
H-Bond Donors ≤ 50
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

3-(5-ethyl-2-hexoxyphenyl)-1-(2,3,6-trihexoxyphenyl)prop-2-en-1-one
CID 70017559
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2,3,6-tris(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70016346
(E)-3-(2-butoxy-5-ethylphenyl)-1-(2-butoxyphenyl)prop-2-en-1-one
CID 70017444
3-(2,5-dibutoxyphenyl)-1-(2,3,5,6-tetrabutoxyphenyl)prop-2-en-1-one
CID 91579414
(E)-3-(2,3-dibutoxy-5-ethylphenyl)-1-(2,3-dibutoxyphenyl)prop-2-en-1-one
CID 70290995
1-[2,3-bis(2-methylpropoxy)phenyl]-3-[5-ethyl-2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70019323
(E)-3-[5-ethyl-2-(2-methylpropoxy)phenyl]-1-[2-(2-methylpropoxy)phenyl]prop-2-en-1-one
CID 70018099
2-butoxy-4-ethylbenzoic acid
CID 174580616
(E)-3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
CID 70017134
3-(2,5-diethoxy-3-methoxyphenyl)-1-(2,3,6-triethoxyphenyl)prop-2-en-1-one
CID 70017136
methyl (E)-3-(2,3,4-trihexoxyphenyl)prop-2-enoate
CID 58785374
5-ethyl-2-(2-hydroxyethoxy)benzaldehyde
CID 22039827

Frequently Asked Questions

What is the IUPAC name of 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one?
The IUPAC name of 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one (CID 70017680) is 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one?
The canonical SMILES for 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one is CCCCOc1ccc(CC)cc1C=CC(=O)c1c(OCCCC)ccc(OCCCC)c1OCCCC.
What is the InChIKey of 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one?
The InChIKey is QXNGWJXSGSKBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H48O5/c1-6-11-21-35-29-18-15-26(10-5)25-27(29)16-17-28(34)32-30(36-22-12-7-2)19-20-31(37-23-13-8-3)33(32)38-24-14-9-4/h15-20,25H,6-14,21-24H2,1-5H3.
What are the key properties of 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one?
3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one has a molecular weight of 524.74 g/mol, XLogP of 8.86, 20 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-butoxy-5-ethylphenyl)-1-(2,3,6-tributoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 70017680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).