methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate

C19H22O2 — CID 170646622

IUPACmethyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)cc1[C@H](C)c1ccccc1
InChIInChI=1S/C19H22O2/c1-4-8-16-11-12-17(19(20)21-3)13-18(16)14(2)15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/t14-/m1/s1
InChIKeyZMVZKRWALUEYKX-CQSZACIVSA-N
MW282.38 g/mol
LogP4.58
Rot. Bonds5

About methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate

methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate (PubChem CID 170646622) has the molecular formula C19H22O2 and a molecular weight of 282.38 g/mol. Its IUPAC name is methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate.

Molecular Properties

Compound Namemethyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate
PubChem CID170646622
Molecular FormulaC19H22O2
Molecular Weight282.38 g/mol
Exact Mass282.16
IUPAC Namemethyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate
SMILESCCCc1ccc(C(=O)OC)cc1[C@H](C)c1ccccc1
InChIInChI=1S/C19H22O2/c1-4-8-16-11-12-17(19(20)21-3)13-18(16)14(2)15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/t14-/m1/s1
InChIKeyZMVZKRWALUEYKX-CQSZACIVSA-N
XLogP4.58
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.38
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

dimethyl 2-propylbenzene-1,4-dicarboxylate
CID 161443646
methyl 3-bromo-4-[(1-phenylethylamino)methyl]benzoate
CID 102766395
methyl 4-hydroxy-3-[(1R)-3-hydroxy-1-phenylpropyl]benzoate
CID 121230691
methyl 3-bromo-4-(4-hydroxy-3-phenylbutyl)benzoate
CID 160521165
methyl 3-bromo-4-[(3S)-4-hydroxy-3-phenylbutyl]benzoate;sulfane
CID 158197872
methyl 3-propylbenzoate
CID 12861009
methyl 4-ethoxy-3-propan-2-ylbenzoate
CID 82554090
1-(3-butan-2-yl-4-propylphenyl)ethanone
CID 165142763
methyl 4-[[3-[(1S)-1-phenylethyl]phenoxy]methyl]benzoate
CID 144638944
1-anilinopropyl 3,4-dipropylbenzoate
CID 175117414
methyl 4-ethyl-3-formylbenzoate
CID 91332052
methyl 3-hydroxy-4-(3-oxo-3-phenylpropyl)benzoate
CID 134845595

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate?
The IUPAC name of methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate (CID 170646622) is methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate.
What is the SMILES notation for methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate?
The canonical SMILES for methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate is CCCc1ccc(C(=O)OC)cc1[C@H](C)c1ccccc1.
What is the InChIKey of methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate?
The InChIKey is ZMVZKRWALUEYKX-CQSZACIVSA-N. The full InChI is InChI=1S/C19H22O2/c1-4-8-16-11-12-17(19(20)21-3)13-18(16)14(2)15-9-6-5-7-10-15/h5-7,9-14H,4,8H2,1-3H3/t14-/m1/s1.
What are the key properties of methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate?
methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate has a molecular weight of 282.38 g/mol, XLogP of 4.58, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1R)-1-phenylethyl]-4-propylbenzoate is sourced from PubChem (CID 170646622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).