[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate

C19H20O4 — CID 7986022

IUPAC[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C19H20O4/c1-12-8-9-13(2)17(10-12)18(20)14(3)23-19(21)15-6-5-7-16(11-15)22-4/h5-11,14H,1-4H3/t14-/m0/s1
InChIKeyQYGNIAKGZAAAEF-AWEZNQCLSA-N
MW312.37 g/mol
LogP3.74
Rot. Bonds5

About [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate

[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate (PubChem CID 7986022) has the molecular formula C19H20O4 and a molecular weight of 312.37 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
PubChem CID7986022
Molecular FormulaC19H20O4
Molecular Weight312.37 g/mol
Exact Mass312.14
IUPAC Name[(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
SMILESCOc1cccc(C(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)c1
InChIInChI=1S/C19H20O4/c1-12-8-9-13(2)17(10-12)18(20)14(3)23-19(21)15-6-5-7-16(11-15)22-4/h5-11,14H,1-4H3/t14-/m0/s1
InChIKeyQYGNIAKGZAAAEF-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

[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 7703006
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-acetamidobenzoate
CID 8821050
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-(diethylsulfamoyl)benzoate
CID 7970099
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 7861185
methyl 5-[(2R)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986107
methyl 5-[(2S)-2-(3-methoxybenzoyl)oxypropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7986108
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 2-chloro-6-fluorobenzoate
CID 7820545
[(2S)-1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 8648383
methyl 4-[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl]oxybenzoate
CID 7965379
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] (E)-2-cyano-3-(4-methoxyphenyl)prop-2-enoate
CID 9018724
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 3-methoxybenzoate
CID 16522210
[(2R)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 4-(methylamino)-3-nitrobenzoate
CID 7650727

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The IUPAC name of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate (CID 7986022) is [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate is COc1cccc(C(=O)O[C@@H](C)C(=O)c2cc(C)ccc2C)c1.
What is the InChIKey of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
The InChIKey is QYGNIAKGZAAAEF-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20O4/c1-12-8-9-13(2)17(10-12)18(20)14(3)23-19(21)15-6-5-7-16(11-15)22-4/h5-11,14H,1-4H3/t14-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate?
[(2S)-1-(2,5-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 [(2S)-1-(2,5-dimethylphenyl)-1-oxopropan-2-yl] 3-methoxybenzoate is sourced from PubChem (CID 7986022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).