(3S)-3-ethoxy-1,4-diphenylbutan-2-one

C18H20O2 — CID 134968401

IUPAC(3S)-3-ethoxy-1,4-diphenylbutan-2-one
SMILESCCO[C@@H](Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-2-20-18(14-16-11-7-4-8-12-16)17(19)13-15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1
InChIKeyIDRJEDBAZBCONT-SFHVURJKSA-N
MW268.36 g/mol
LogP3.45
Rot. Bonds7

About (3S)-3-ethoxy-1,4-diphenylbutan-2-one

(3S)-3-ethoxy-1,4-diphenylbutan-2-one (PubChem CID 134968401) has the molecular formula C18H20O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is (3S)-3-ethoxy-1,4-diphenylbutan-2-one.

Molecular Properties

Compound Name(3S)-3-ethoxy-1,4-diphenylbutan-2-one
PubChem CID134968401
Molecular FormulaC18H20O2
Molecular Weight268.36 g/mol
Exact Mass268.15
IUPAC Name(3S)-3-ethoxy-1,4-diphenylbutan-2-one
SMILESCCO[C@@H](Cc1ccccc1)C(=O)Cc1ccccc1
InChIInChI=1S/C18H20O2/c1-2-20-18(14-16-11-7-4-8-12-16)17(19)13-15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1
InChIKeyIDRJEDBAZBCONT-SFHVURJKSA-N
XLogP3.45
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

Phenethyl phenylacetate
CID 7601
Isopropyl Phenylacetate
CID 62553
Octyl phenylacetate
CID 61050
4-Biphenylylacetic acid ethyl ester
CID 26436
Rhodinyl phenylacetate
CID 23623724
Benzeneacetic acid, cyclohexyl ester
CID 96325
Benzoin ethyl ether
CID 101778
Methyl Benzoin
CID 98097
(-)-Menthyl phenylacetate
CID 9993505
Ethanone, 2-(1-methylethoxy)-1,2-diphenyl-
CID 110912
5-Methoxy-1,7-diphenyl-3-heptanone
CID 5319430
Betulinan A
CID 180510

Frequently Asked Questions

What is the IUPAC name of (3S)-3-ethoxy-1,4-diphenylbutan-2-one?
The IUPAC name of (3S)-3-ethoxy-1,4-diphenylbutan-2-one (CID 134968401) is (3S)-3-ethoxy-1,4-diphenylbutan-2-one.
What is the SMILES notation for (3S)-3-ethoxy-1,4-diphenylbutan-2-one?
The canonical SMILES for (3S)-3-ethoxy-1,4-diphenylbutan-2-one is CCO[C@@H](Cc1ccccc1)C(=O)Cc1ccccc1.
What is the InChIKey of (3S)-3-ethoxy-1,4-diphenylbutan-2-one?
The InChIKey is IDRJEDBAZBCONT-SFHVURJKSA-N. The full InChI is InChI=1S/C18H20O2/c1-2-20-18(14-16-11-7-4-8-12-16)17(19)13-15-9-5-3-6-10-15/h3-12,18H,2,13-14H2,1H3/t18-/m0/s1.
What are the key properties of (3S)-3-ethoxy-1,4-diphenylbutan-2-one?
(3S)-3-ethoxy-1,4-diphenylbutan-2-one has a molecular weight of 268.36 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-ethoxy-1,4-diphenylbutan-2-one is sourced from PubChem (CID 134968401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).