(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one

C18H19ClO3 — CID 58534870

IUPAC(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClO3/c1-12(13-4-7-15(21-2)8-5-13)10-17(20)14-6-9-18(22-3)16(19)11-14/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1
InChIKeyUHTPZFKBURRAAK-LBPRGKRZSA-N
MW318.80 g/mol
LogP4.73
Rot. Bonds6

About (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one

(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one (PubChem CID 58534870) has the molecular formula C18H19ClO3 and a molecular weight of 318.80 g/mol. Its IUPAC name is (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
PubChem CID58534870
Molecular FormulaC18H19ClO3
Molecular Weight318.80 g/mol
Exact Mass318.10
IUPAC Name(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc([C@@H](C)CC(=O)c2ccc(OC)c(Cl)c2)cc1
InChIInChI=1S/C18H19ClO3/c1-12(13-4-7-15(21-2)8-5-13)10-17(20)14-6-9-18(22-3)16(19)11-14/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1
InChIKeyUHTPZFKBURRAAK-LBPRGKRZSA-N
XLogP4.73
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 54.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-chloro-4-methoxyphenyl)-3-methylbutan-1-one
CID 43161730
1-(3-chloro-4-methoxyphenyl)-3-methylpentan-1-one
CID 114873991
2-amino-1-(3-chloro-4-methoxyphenyl)ethanone
CID 79002249
1-(3-chloro-4-methoxyphenyl)-2-(2-methylpropylamino)ethanone
CID 94271574
1-(3-chloro-4-methoxyphenyl)-2-naphthalen-2-ylsulfanylethanone
CID 7489262
4-(4-methoxy-3-methylphenyl)-2-(4-methoxyphenyl)-4-oxobutanoic acid
CID 165348046
3-chloro-4-methoxy-N-(4-methoxyphenyl)benzamide
CID 44871411
2-(4-bromophenoxy)-1-(3-chloro-4-methoxyphenyl)ethanone
CID 60659477
4-(3-chloro-4-methoxyphenyl)-2,4-dioxobutanoic acid
CID 10422570
1-(3-chloro-4-methoxyphenyl)-3-methylsulfanylpropan-1-one
CID 116830849
[2-(3-chloro-4-methoxyphenyl)-2-oxoethyl] 2-(2,4-dimethoxyphenyl)acetate
CID 8732609
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one?
The IUPAC name of (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one (CID 58534870) is (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one is COc1ccc([C@@H](C)CC(=O)c2ccc(OC)c(Cl)c2)cc1.
What is the InChIKey of (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one?
The InChIKey is UHTPZFKBURRAAK-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H19ClO3/c1-12(13-4-7-15(21-2)8-5-13)10-17(20)14-6-9-18(22-3)16(19)11-14/h4-9,11-12H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one?
(3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one has a molecular weight of 318.80 g/mol, XLogP of 4.73, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-chloro-4-methoxyphenyl)-3-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 58534870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).