(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one

C21H26O3 — CID 124640163

IUPAC(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
SMILESCC[C@H](C(=O)c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C21H26O3/c1-5-19(15-7-11-17(23-3)12-8-15)20(6-2)21(22)16-9-13-18(24-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3/t19-,20-/m0/s1
InChIKeyGCHDOSJIFQOCSA-PMACEKPBSA-N
MW326.44 g/mol
LogP5.11
Rot. Bonds8

About (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one

(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one (PubChem CID 124640163) has the molecular formula C21H26O3 and a molecular weight of 326.44 g/mol. Its IUPAC name is (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one.

Molecular Properties

Compound Name(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
PubChem CID124640163
Molecular FormulaC21H26O3
Molecular Weight326.44 g/mol
Exact Mass326.19
IUPAC Name(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one
SMILESCC[C@H](C(=O)c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1
InChIInChI=1S/C21H26O3/c1-5-19(15-7-11-17(23-3)12-8-15)20(6-2)21(22)16-9-13-18(24-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3/t19-,20-/m0/s1
InChIKeyGCHDOSJIFQOCSA-PMACEKPBSA-N
XLogP5.11
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.44
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-1-(4-methoxyphenyl)butan-1-one
CID 3156988
(2S)-2-bromo-1,2-bis(4-methoxyphenyl)ethanone
CID 40529587
1-(4-methoxyphenyl)-2-methylbutan-1-one
CID 12600283
3-ethyl-1,2-bis(4-methoxyphenyl)-4-[4-tri(propan-2-yl)silyloxyphenyl]butane-1,4-dione
CID 101121470
2-ethyl-1-(4-methoxyphenyl)-3-phenylpropane-1,3-dione
CID 102585480
1,2-bis(4-methoxyphenyl)hexane-1,3-dione
CID 11174782
2,3-dibromo-1,3-bis(4-methoxyphenyl)propan-1-one
CID 10895225
4-[(3S,4R)-4-(4-methoxyphenyl)hexan-3-yl]phenol
CID 11954178
(2S)-2-(4-methoxyphenyl)-1-phenylbutan-1-one
CID 93090141
2,3-bis(4-methoxybenzoyl)-1,4-bis(4-methoxyphenyl)butane-1,4-dione
CID 3648673
2,2-diethoxy-1-(4-methoxyphenyl)ethanone
CID 10130946
2-(aminomethyl)-1-(4-methoxyphenyl)butan-1-one
CID 116575155

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one?
The IUPAC name of (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one (CID 124640163) is (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one.
What is the SMILES notation for (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one?
The canonical SMILES for (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one is CC[C@H](C(=O)c1ccc(OC)cc1)[C@@H](CC)c1ccc(OC)cc1.
What is the InChIKey of (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one?
The InChIKey is GCHDOSJIFQOCSA-PMACEKPBSA-N. The full InChI is InChI=1S/C21H26O3/c1-5-19(15-7-11-17(23-3)12-8-15)20(6-2)21(22)16-9-13-18(24-4)14-10-16/h7-14,19-20H,5-6H2,1-4H3/t19-,20-/m0/s1.
What are the key properties of (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one?
(2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one has a molecular weight of 326.44 g/mol, XLogP of 5.11, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-ethyl-1,3-bis(4-methoxyphenyl)pentan-1-one is sourced from PubChem (CID 124640163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).