[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate

C18H17ClO6 — CID 10499040

IUPAC[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
SMILESCOC(=O)[C@@H](O)[C@@H](OC(=O)c1cccc(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H17ClO6/c1-23-14-8-6-11(7-9-14)16(15(20)18(22)24-2)25-17(21)12-4-3-5-13(19)10-12/h3-10,15-16,20H,1-2H3/t15-,16-/m0/s1
InChIKeyRIRIDNYCTOGWOX-HOTGVXAUSA-N
MW364.78 g/mol
LogP2.78
Rot. Bonds6

About [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate

[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate (PubChem CID 10499040) has the molecular formula C18H17ClO6 and a molecular weight of 364.78 g/mol. Its IUPAC name is [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
PubChem CID10499040
Molecular FormulaC18H17ClO6
Molecular Weight364.78 g/mol
Exact Mass364.07
IUPAC Name[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate
SMILESCOC(=O)[C@@H](O)[C@@H](OC(=O)c1cccc(Cl)c1)c1ccc(OC)cc1
InChIInChI=1S/C18H17ClO6/c1-23-14-8-6-11(7-9-14)16(15(20)18(22)24-2)25-17(21)12-4-3-5-13(19)10-12/h3-10,15-16,20H,1-2H3/t15-,16-/m0/s1
InChIKeyRIRIDNYCTOGWOX-HOTGVXAUSA-N
XLogP2.78
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.78
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2,5-dimethoxyphenyl)-1-(3,4-dimethoxyphenyl)-2-hydroxyethyl] 3-chlorobenzoate
CID 101113338
[(2R,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239051
[(2S,3S)-4-methoxy-3-methyl-4-oxobutan-2-yl] 3-chlorobenzoate
CID 97239053
methyl (2S,3R)-2,3-dihydroxy-3-(4-methoxyphenyl)propanoate
CID 11042413
methyl 3-chlorobenzenecarboperoxoate
CID 118256511
[(2S)-2-[dimethyl(phenyl)silyl]-1-phenylpropyl] 3-chlorobenzoate
CID 102588067
[1-(carbamoylamino)-1-oxopropan-2-yl] 3-chlorobenzoate
CID 46790569
1-(3-chlorophenyl)-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 43232367
4-methylpentan-2-yl 3-chlorobenzoate
CID 91716229
3-chlorobenzenecarboperoxoic acid;methanamine
CID 172721776
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400
[(1R)-1-(6-methoxynaphthalen-2-yl)ethyl] 3,5-dichlorobenzoate
CID 14895430

Frequently Asked Questions

What is the IUPAC name of [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate?
The IUPAC name of [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate (CID 10499040) is [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate.
What is the SMILES notation for [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate?
The canonical SMILES for [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate is COC(=O)[C@@H](O)[C@@H](OC(=O)c1cccc(Cl)c1)c1ccc(OC)cc1.
What is the InChIKey of [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate?
The InChIKey is RIRIDNYCTOGWOX-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H17ClO6/c1-23-14-8-6-11(7-9-14)16(15(20)18(22)24-2)25-17(21)12-4-3-5-13(19)10-12/h3-10,15-16,20H,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate?
[(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate has a molecular weight of 364.78 g/mol, XLogP of 2.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S)-2-hydroxy-3-methoxy-1-(4-methoxyphenyl)-3-oxopropyl] 3-chlorobenzoate is sourced from PubChem (CID 10499040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).