1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione

C26H26O4 — CID 90811092

IUPAC1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
SMILESCCc1cc(C(=O)CC(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-3-22-15-23(24(28)14-19(2)27)26(30-18-21-12-8-5-9-13-21)16-25(22)29-17-20-10-6-4-7-11-20/h4-13,15-16H,3,14,17-18H2,1-2H3
InChIKeyHEDGAYWXVQOBGV-UHFFFAOYSA-N
MW402.49 g/mol
LogP5.57
Rot. Bonds10

About 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione

1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione (PubChem CID 90811092) has the molecular formula C26H26O4 and a molecular weight of 402.49 g/mol. Its IUPAC name is 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione.

Molecular Properties

Compound Name1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
PubChem CID90811092
Molecular FormulaC26H26O4
Molecular Weight402.49 g/mol
Exact Mass402.18
IUPAC Name1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione
SMILESCCc1cc(C(=O)CC(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C26H26O4/c1-3-22-15-23(24(28)14-19(2)27)26(30-18-21-12-8-5-9-13-21)16-25(22)29-17-20-10-6-4-7-11-20/h4-13,15-16H,3,14,17-18H2,1-2H3
InChIKeyHEDGAYWXVQOBGV-UHFFFAOYSA-N
XLogP5.57
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-(5-ethyl-4-methoxy-2-phenylmethoxyphenyl)-2-(4-methoxyphenyl)ethanone
CID 58914630
1-(4-ethyl-2-phenylmethoxyphenyl)ethanone
CID 122531292
3-[2,5-bis(phenylmethoxy)phenyl]-3-oxopropanoic acid
CID 170887038
1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]ethanone;1-[5-ethyl-4-[3-[3-(2-methylphenoxy)-2-propylphenoxy]propoxy]-2-phenylmethoxyphenyl]-2-hydroxyethanone
CID 160755707
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
1-[5-tert-butyl-2,4-bis(phenylmethoxy)phenyl]ethanone
CID 24773453
1-(5-bromo-2-phenylmethoxyphenyl)-2-(3-ethylphenyl)ethanone
CID 161238238
(3-methyl-4-phenylmethoxyphenyl) acetate
CID 129245175
1-[2-phenylmethoxy-4-(phenylmethoxymethyl)phenyl]ethanone
CID 147786681
ethyl 4-(5-fluoro-2-phenylmethoxyphenyl)-2,4-dioxobutanoate
CID 164853346
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665

Frequently Asked Questions

What is the IUPAC name of 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione?
The IUPAC name of 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione (CID 90811092) is 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione.
What is the SMILES notation for 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione?
The canonical SMILES for 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione is CCc1cc(C(=O)CC(C)=O)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione?
The InChIKey is HEDGAYWXVQOBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4/c1-3-22-15-23(24(28)14-19(2)27)26(30-18-21-12-8-5-9-13-21)16-25(22)29-17-20-10-6-4-7-11-20/h4-13,15-16H,3,14,17-18H2,1-2H3.
What are the key properties of 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione?
1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione has a molecular weight of 402.49 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-ethyl-2,4-bis(phenylmethoxy)phenyl]butane-1,3-dione is sourced from PubChem (CID 90811092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).