1,4-bis(2-hydroxyphenyl)butane-1,4-dione

C16H14O4 — CID 3624355

IUPAC1,4-bis(2-hydroxyphenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C16H14O4/c17-13-7-3-1-5-11(13)15(19)9-10-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2
InChIKeyNJMFMNQOHLRWQY-UHFFFAOYSA-N
MW270.28 g/mol
LogP2.94
Rot. Bonds5

About 1,4-bis(2-hydroxyphenyl)butane-1,4-dione

1,4-bis(2-hydroxyphenyl)butane-1,4-dione (PubChem CID 3624355) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is 1,4-bis(2-hydroxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1,4-bis(2-hydroxyphenyl)butane-1,4-dione
PubChem CID3624355
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name1,4-bis(2-hydroxyphenyl)butane-1,4-dione
SMILESO=C(CCC(=O)c1ccccc1O)c1ccccc1O
InChIInChI=1S/C16H14O4/c17-13-7-3-1-5-11(13)15(19)9-10-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2
InChIKeyNJMFMNQOHLRWQY-UHFFFAOYSA-N
XLogP2.94
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1,4-bis(2-hydroxyphenyl)butane-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxyphenyl)pent-4-en-1-one
CID 15394978
N-[5-(2-hydroxyphenyl)-5-oxopentyl]acetamide
CID 70466326
disodium;10-(2-hydroxyphenyl)-10-oxodecanoate;12-(2-hydroxyphenyl)-12-oxododecanoate;sulfane
CID 158243902
1-(2-hydroxyphenyl)-3-(2-methylphenyl)propan-1-one
CID 90102883
1-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-3-(2-hydroxyphenyl)propane-1,3-dione
CID 10354535
1-(2-hydroxyphenyl)-6-methylhept-5-en-1-one
CID 134961590
1-(2-hydroxyphenyl)but-3-en-1-one
CID 68794412
1-(2,3-dihydroxyphenyl)butan-1-one
CID 23094385
2-(2-hydroxyphenyl)-2-oxoethanesulfonyl fluoride
CID 115030433
1-(2-hydroxyphenyl)-2-(methylamino)ethanone;hydrochloride
CID 140991954
2-[2-(2-hydroxyphenyl)-2-oxoethyl]benzoic acid
CID 10729737
butanedioic acid;2-hydroxybenzoic acid
CID 68741404

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(2-hydroxyphenyl)butane-1,4-dione?
The IUPAC name of 1,4-bis(2-hydroxyphenyl)butane-1,4-dione (CID 3624355) is 1,4-bis(2-hydroxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1,4-bis(2-hydroxyphenyl)butane-1,4-dione?
The canonical SMILES for 1,4-bis(2-hydroxyphenyl)butane-1,4-dione is O=C(CCC(=O)c1ccccc1O)c1ccccc1O.
What is the InChIKey of 1,4-bis(2-hydroxyphenyl)butane-1,4-dione?
The InChIKey is NJMFMNQOHLRWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c17-13-7-3-1-5-11(13)15(19)9-10-16(20)12-6-2-4-8-14(12)18/h1-8,17-18H,9-10H2.
What are the key properties of 1,4-bis(2-hydroxyphenyl)butane-1,4-dione?
1,4-bis(2-hydroxyphenyl)butane-1,4-dione has a molecular weight of 270.28 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(2-hydroxyphenyl)butane-1,4-dione is sourced from PubChem (CID 3624355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).