1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one

C18H20O5 — CID 162941342

IUPAC1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
InChIInChI=1S/C18H20O5/c1-4-13(11-5-7-14(19)16(9-11)22-2)18(21)12-6-8-15(20)17(10-12)23-3/h5-10,13,19-20H,4H2,1-3H3
InChIKeyIDCWSJWOCJZURF-UHFFFAOYSA-N
MW316.35 g/mol
LogP3.49
Rot. Bonds6

About 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one

1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one (PubChem CID 162941342) has the molecular formula C18H20O5 and a molecular weight of 316.35 g/mol. Its IUPAC name is 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
PubChem CID162941342
Molecular FormulaC18H20O5
Molecular Weight316.35 g/mol
Exact Mass316.13
IUPAC Name1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one
SMILESCCC(C(=O)c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1
InChIInChI=1S/C18H20O5/c1-4-13(11-5-7-14(19)16(9-11)22-2)18(21)12-6-8-15(20)17(10-12)23-3/h5-10,13,19-20H,4H2,1-3H3
InChIKeyIDCWSJWOCJZURF-UHFFFAOYSA-N
XLogP3.49
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.35
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one 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-bis(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 86575310
(2R)-3-hydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 163102563
(2S)-2-chloro-1-(4-hydroxy-3-methoxyphenyl)propan-1-one
CID 95423197
1-(4-fluoro-3-methoxyphenyl)-2-phenylbutan-1-one
CID 146006844
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
(2S)-1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 10871981
1,2-bis(3,4-dimethoxyphenyl)pent-4-en-1-one
CID 11035669
1,3-bis(4-hydroxy-3-methoxyphenyl)propane-1,3-dione
CID 143339753
4-[4-(4-hydroxyphenyl)hexan-3-yl]-2-methoxyphenol
CID 21123610
4-amino-2-(4-hydroxy-3-methoxybenzoyl)butanoic acid
CID 166453767
4-butan-2-yl-2-methoxyphenol;methane
CID 158403359
4-hydroxy-3-methoxybenzoic acid;hydrate
CID 118665847

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one?
The IUPAC name of 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one (CID 162941342) is 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one?
The canonical SMILES for 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one is CCC(C(=O)c1ccc(O)c(OC)c1)c1ccc(O)c(OC)c1.
What is the InChIKey of 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one?
The InChIKey is IDCWSJWOCJZURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O5/c1-4-13(11-5-7-14(19)16(9-11)22-2)18(21)12-6-8-15(20)17(10-12)23-3/h5-10,13,19-20H,4H2,1-3H3.
What are the key properties of 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one?
1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one has a molecular weight of 316.35 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-hydroxy-3-methoxyphenyl)butan-1-one is sourced from PubChem (CID 162941342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).