1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione

C19H20O6 — CID 139606541

IUPAC1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C19H20O6/c1-24-16-6-2-13(3-7-16)18(22)10-19(23)14-4-8-17(9-5-14)25-12-15(21)11-20/h2-9,15,20-21H,10-12H2,1H3
InChIKeyBNXCQPNRLPSEJI-UHFFFAOYSA-N
MW344.36 g/mol
LogP1.88
Rot. Bonds9

About 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione

1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione (PubChem CID 139606541) has the molecular formula C19H20O6 and a molecular weight of 344.36 g/mol. Its IUPAC name is 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione.

Molecular Properties

Compound Name1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
PubChem CID139606541
Molecular FormulaC19H20O6
Molecular Weight344.36 g/mol
Exact Mass344.13
IUPAC Name1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione
SMILESCOc1ccc(C(=O)CC(=O)c2ccc(OCC(O)CO)cc2)cc1
InChIInChI=1S/C19H20O6/c1-24-16-6-2-13(3-7-16)18(22)10-19(23)14-4-8-17(9-5-14)25-12-15(21)11-20/h2-9,15,20-21H,10-12H2,1H3
InChIKeyBNXCQPNRLPSEJI-UHFFFAOYSA-N
XLogP1.88
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.36
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dihydroxypropoxy)phenyl]-3-methoxypropan-1-one
CID 21117733
methyl 4-[4-(2,3-dihydroxypropoxy)phenyl]benzoate
CID 89447868
methyl 6-(2,3-dihydroxypropoxy)naphthalene-2-carboxylate
CID 67087010
anisole;ethane;methane;bis(3-phenoxypropane-1,2-diol);propane;yttrium
CID 159417970
4,4-difluoro-1-(4-methoxyphenyl)butane-1,3-dione
CID 2782518
3-phenoxypropane-1,2-diol
CID 158587241
3-phenoxypropane-1,2-diol
CID 10857
N-[(2R)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-4-methoxybenzamide
CID 7276796
1-(4-ethylphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 18428800
methyl 2-[[2-hydroxy-3-(4-methoxyphenoxy)propyl]amino]acetate
CID 60904602
(4-methoxyphenyl)-[4-(2-methylpropoxy)phenyl]methanone
CID 5023093
actinium;3-phenoxypropane-1,2-diol
CID 22981458

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The IUPAC name of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione (CID 139606541) is 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione.
What is the SMILES notation for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The canonical SMILES for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione is COc1ccc(C(=O)CC(=O)c2ccc(OCC(O)CO)cc2)cc1.
What is the InChIKey of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
The InChIKey is BNXCQPNRLPSEJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O6/c1-24-16-6-2-13(3-7-16)18(22)10-19(23)14-4-8-17(9-5-14)25-12-15(21)11-20/h2-9,15,20-21H,10-12H2,1H3.
What are the key properties of 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione?
1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione has a molecular weight of 344.36 g/mol, XLogP of 1.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dihydroxypropoxy)phenyl]-3-(4-methoxyphenyl)propane-1,3-dione is sourced from PubChem (CID 139606541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).