[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate

C17H16Cl2O4 — CID 7362919

IUPAC[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2ccccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C17H16Cl2O4/c1-10(12-6-4-5-7-13(12)18)23-17(20)11-8-14(19)16(22-3)15(9-11)21-2/h4-10H,1-3H3/t10-/m1/s1
InChIKeyJGFWWPONOUXGSK-SNVBAGLBSA-N
MW355.22 g/mol
LogP4.93
Rot. Bonds5

About [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate

[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate (PubChem CID 7362919) has the molecular formula C17H16Cl2O4 and a molecular weight of 355.22 g/mol. Its IUPAC name is [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate.

Molecular Properties

Compound Name[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
PubChem CID7362919
Molecular FormulaC17H16Cl2O4
Molecular Weight355.22 g/mol
Exact Mass354.04
IUPAC Name[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate
SMILESCOc1cc(C(=O)O[C@H](C)c2ccccc2Cl)cc(Cl)c1OC
InChIInChI=1S/C17H16Cl2O4/c1-10(12-6-4-5-7-13(12)18)23-17(20)11-8-14(19)16(22-3)15(9-11)21-2/h4-10H,1-3H3/t10-/m1/s1
InChIKeyJGFWWPONOUXGSK-SNVBAGLBSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.22
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
(2-methoxyphenyl) 3-chloro-4,5-dimethoxybenzoate
CID 26100957
[(2S)-1-[2-[(2S)-butan-2-yl]anilino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362872
[(1R)-1-(2-chlorophenyl)ethyl] 3,5-diacetamidobenzoate
CID 31395856
[(2S)-1-(4-fluorophenyl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681312
[(2R)-1-(2-methyl-1H-indol-3-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362881
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673
[(2S)-1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681279
[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952647
[(1R)-1-(2-chlorophenyl)ethyl] (E)-3-(3-chloro-5-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7254552
[(2S)-1-(naphthalen-2-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7681304
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362863

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The IUPAC name of [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate (CID 7362919) is [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate.
What is the SMILES notation for [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The canonical SMILES for [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate is COc1cc(C(=O)O[C@H](C)c2ccccc2Cl)cc(Cl)c1OC.
What is the InChIKey of [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate?
The InChIKey is JGFWWPONOUXGSK-SNVBAGLBSA-N. The full InChI is InChI=1S/C17H16Cl2O4/c1-10(12-6-4-5-7-13(12)18)23-17(20)11-8-14(19)16(22-3)15(9-11)21-2/h4-10H,1-3H3/t10-/m1/s1.
What are the key properties of [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate?
[(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate has a molecular weight of 355.22 g/mol, XLogP of 4.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(2-chlorophenyl)ethyl] 3-chloro-4,5-dimethoxybenzoate is sourced from PubChem (CID 7362919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).