[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate

C19H20O4 — CID 7703006

IUPAC[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H20O4/c1-12-8-9-15(10-13(12)2)18(20)14(3)23-19(21)16-6-5-7-17(11-16)22-4/h5-11,14H,1-4H3/t14-/m1/s1
InChIKeyJILGGPMBNJBWHE-CQSZACIVSA-N
MW312.37 g/mol
LogP3.74
Rot. Bonds5

About [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 7703006) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID7703006
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)c1
InChIInChI=1S/C19H20O4/c1-12-8-9-15(10-13(12)2)18(20)14(3)23-19(21)16-6-5-7-17(11-16)22-4/h5-11,14H,1-4H3/t14-/m1/s1
InChIKeyJILGGPMBNJBWHE-CQSZACIVSA-N
XLogP3.74
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7986022
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 7811440
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-iodobenzoate
CID 8011111
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-amino-4-chlorobenzoate
CID 7764866
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 1H-indazole-6-carboxylate
CID 33058114
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
[1-(4-methoxyphenyl)-1-oxopropan-2-yl] benzoate
CID 13123780

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 7703006) is [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@H](C)C(=O)c2ccc(C)c(C)c2)c1.
What is the InChIKey of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is JILGGPMBNJBWHE-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-8-9-15(10-13(12)2)18(20)14(3)23-19(21)16-6-5-7-17(11-16)22-4/h5-11,14H,1-4H3/t14-/m1/s1.
What are the key properties of [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate has a molecular weight of 312.37 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 7703006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).