(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione

C25H24O5 — CID 100976201

IUPAC(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2O)[C@@H](C)C(=O)c2ccccc2O)cc1
InChIInChI=1S/C25H24O5/c1-16(25(29)20-8-4-6-10-23(20)27)21(17-11-13-18(30-2)14-12-17)15-24(28)19-7-3-5-9-22(19)26/h3-14,16,21,26-27H,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyAMFJNKBPWHNZSZ-IERDGZPVSA-N
MW404.46 g/mol
LogP4.98
Rot. Bonds8

About (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione

(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione (PubChem CID 100976201) has the molecular formula C25H24O5 and a molecular weight of 404.46 g/mol. Its IUPAC name is (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione.

Molecular Properties

Compound Name(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione
PubChem CID100976201
Molecular FormulaC25H24O5
Molecular Weight404.46 g/mol
Exact Mass404.16
IUPAC Name(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione
SMILESCOc1ccc([C@@H](CC(=O)c2ccccc2O)[C@@H](C)C(=O)c2ccccc2O)cc1
InChIInChI=1S/C25H24O5/c1-16(25(29)20-8-4-6-10-23(20)27)21(17-11-13-18(30-2)14-12-17)15-24(28)19-7-3-5-9-22(19)26/h3-14,16,21,26-27H,15H2,1-2H3/t16-,21+/m1/s1
InChIKeyAMFJNKBPWHNZSZ-IERDGZPVSA-N
XLogP4.98
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-1-(2-hydroxyphenyl)-3-(4-methoxyphenyl)propane-1,3-dione
CID 86032974
(2S,3S)-3-(4-methoxyphenyl)-2-methyl-1,4-diphenylbutan-1-one
CID 139118862
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-hydroxybenzoate
CID 7484933
(2R,3R)-2-hydroxy-1-(2-methoxyphenyl)-5-(4-methoxyphenyl)-3-phenylpentane-1,5-dione
CID 101235083
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-2-hydroxybenzamide
CID 3951994
2-bromo-1-(2-hydroxyphenyl)-2-methoxyethanone
CID 165349334
(3S)-3-(4-methoxyphenyl)-4-methylpentanoate
CID 7083022
1-(2-aminophenyl)-2-(4-methoxyphenyl)-4-phenylbutane-1,4-dione
CID 177441445
5-(4-methoxyphenyl)-5-oxo-2,3-diphenylpentanoic acid
CID 11111556
diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
2-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]benzoic acid
CID 11078900
2-O-(4-methoxyphenyl) 1-O-(4-propan-2-ylphenyl) benzene-1,2-dicarboxylate
CID 6426010

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione?
The IUPAC name of (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione (CID 100976201) is (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione.
What is the SMILES notation for (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione?
The canonical SMILES for (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione is COc1ccc([C@@H](CC(=O)c2ccccc2O)[C@@H](C)C(=O)c2ccccc2O)cc1.
What is the InChIKey of (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione?
The InChIKey is AMFJNKBPWHNZSZ-IERDGZPVSA-N. The full InChI is InChI=1S/C25H24O5/c1-16(25(29)20-8-4-6-10-23(20)27)21(17-11-13-18(30-2)14-12-17)15-24(28)19-7-3-5-9-22(19)26/h3-14,16,21,26-27H,15H2,1-2H3/t16-,21+/m1/s1.
What are the key properties of (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione?
(2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione has a molecular weight of 404.46 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-1,5-bis(2-hydroxyphenyl)-3-(4-methoxyphenyl)-2-methylpentane-1,5-dione is sourced from PubChem (CID 100976201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).