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

C19H20O4 — CID 7811440

IUPAC[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20O4/c1-12-9-10-15(11-13(12)2)18(20)14(3)23-19(21)16-7-5-6-8-17(16)22-4/h5-11,14H,1-4H3/t14-/m0/s1
InChIKeyPDVJBXVUIKXKPQ-AWEZNQCLSA-N
MW312.37 g/mol
LogP3.74
Rot. Bonds5

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

[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate (PubChem CID 7811440) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
PubChem CID7811440
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate
SMILESCOc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1
InChIInChI=1S/C19H20O4/c1-12-9-10-15(11-13(12)2)18(20)14(3)23-19(21)16-7-5-6-8-17(16)22-4/h5-11,14H,1-4H3/t14-/m0/s1
InChIKeyPDVJBXVUIKXKPQ-AWEZNQCLSA-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-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-benzylbenzoate
CID 7809496
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
(3,4-dimethylphenyl)-(2-methoxyphenyl)methanone
CID 24722768
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-ethoxy-3-methoxybenzoate
CID 2536781
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methylsulfanylpyridine-3-carboxylate
CID 8765225
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-(difluoromethoxy)-3-methoxybenzoate
CID 7213875
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-chloro-2-fluorobenzoate
CID 8664063
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 7825943
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-tert-butylbenzoate
CID 7891842
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2,6-dimethoxybenzoate
CID 2513561
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 4-acetamidobenzoate
CID 957246
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3,4,5-triethoxybenzoate
CID 7860398

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate?
The IUPAC name of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate (CID 7811440) is [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate?
The canonical SMILES for [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate is COc1ccccc1C(=O)O[C@@H](C)C(=O)c1ccc(C)c(C)c1.
What is the InChIKey of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate?
The InChIKey is PDVJBXVUIKXKPQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-9-10-15(11-13(12)2)18(20)14(3)23-19(21)16-7-5-6-8-17(16)22-4/h5-11,14H,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate?
[(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-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 [(2S)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 2-methoxybenzoate is sourced from PubChem (CID 7811440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).