1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione

C24H30O4 — CID 101496849

IUPAC1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCCCOc1ccc(C(=O)C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H30O4/c1-2-3-4-5-6-7-8-9-18-28-22-16-12-20(13-17-22)24(27)23(26)19-10-14-21(25)15-11-19/h10-17,25H,2-9,18H2,1H3
InChIKeySHVODVVWWUHKED-UHFFFAOYSA-N
MW382.50 g/mol
LogP5.98
Rot. Bonds13

About 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione

1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione (PubChem CID 101496849) has the molecular formula C24H30O4 and a molecular weight of 382.50 g/mol. Its IUPAC name is 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione.

Molecular Properties

Compound Name1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
PubChem CID101496849
Molecular FormulaC24H30O4
Molecular Weight382.50 g/mol
Exact Mass382.21
IUPAC Name1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione
SMILESCCCCCCCCCCOc1ccc(C(=O)C(=O)c2ccc(O)cc2)cc1
InChIInChI=1S/C24H30O4/c1-2-3-4-5-6-7-8-9-18-28-22-16-12-20(13-17-22)24(27)23(26)19-10-14-21(25)15-11-19/h10-17,25H,2-9,18H2,1H3
InChIKeySHVODVVWWUHKED-UHFFFAOYSA-N
XLogP5.98
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.50
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-octadecoxyphenol
CID 22179059
4-[4-(4-dodecoxyphenyl)hex-3-en-3-yl]phenol
CID 72958463
4-[(4-hydroxyphenyl)diazenyl]-N'-(4-tetradecoxybenzoyl)benzohydrazide
CID 136754074
4-hexoxybenzenecarbothioic S-acid
CID 54321336
4-hexadecoxybenzenecarbothioic S-acid
CID 54096930
ethane;4-octoxybenzoic acid
CID 144740890
4-octoxybenzenecarbothioic S-acid
CID 54199647
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
4-[6-(4-hydroxyphenoxy)hexoxy]benzoic acid
CID 71331211
1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
N-(4-hydroxyphenyl)-N'-(4-octadecoxyphenyl)propanediamide
CID 18983779
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288

Frequently Asked Questions

What is the IUPAC name of 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione?
The IUPAC name of 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione (CID 101496849) is 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione.
What is the SMILES notation for 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione?
The canonical SMILES for 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione is CCCCCCCCCCOc1ccc(C(=O)C(=O)c2ccc(O)cc2)cc1.
What is the InChIKey of 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione?
The InChIKey is SHVODVVWWUHKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O4/c1-2-3-4-5-6-7-8-9-18-28-22-16-12-20(13-17-22)24(27)23(26)19-10-14-21(25)15-11-19/h10-17,25H,2-9,18H2,1H3.
What are the key properties of 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione?
1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione has a molecular weight of 382.50 g/mol, XLogP of 5.98, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-decoxyphenyl)-2-(4-hydroxyphenyl)ethane-1,2-dione is sourced from PubChem (CID 101496849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).