[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate

C18H19ClO4 — CID 132545871

IUPAC[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@](Cl)(CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H19ClO4/c1-22-16-9-7-15(8-10-16)17(21)23-13-18(19,12-20)11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3/t18-/m1/s1
InChIKeySDVAMKASEAYCOW-GOSISDBHSA-N
MW334.80 g/mol
LogP3.06
Rot. Bonds7

About [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate

[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate (PubChem CID 132545871) has the molecular formula C18H19ClO4 and a molecular weight of 334.80 g/mol. Its IUPAC name is [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
PubChem CID132545871
Molecular FormulaC18H19ClO4
Molecular Weight334.80 g/mol
Exact Mass334.10
IUPAC Name[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OC[C@](Cl)(CO)Cc2ccccc2)cc1
InChIInChI=1S/C18H19ClO4/c1-22-16-9-7-15(8-10-16)17(21)23-13-18(19,12-20)11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3/t18-/m1/s1
InChIKeySDVAMKASEAYCOW-GOSISDBHSA-N
XLogP3.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.80
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] benzoate
CID 132545869
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
anisole;methyl 4-methoxybenzoate
CID 158093995
[(2S)-2-hydroxy-4-(4-methoxyphenoxy)-2-methylbutyl] benzoate
CID 156506648
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
[2-(hydroxymethyl)-3-(4-methoxyphenyl)-2-methylpropyl] acetate
CID 101271148
benzyl 4-[2-(4-methoxyphenoxy)acetyl]oxybenzoate
CID 19179593
3-benzyl-4-(4-methoxyphenyl)-3-methylbutanoic acid
CID 18624156
benzyl 4-[4-(4-methoxyphenyl)butanoyl]benzoate
CID 166440320
N-[1-(4-methoxyphenyl)-2-methylpropan-2-yl]benzamide
CID 2270387
benzyl 4-(2,2-dimethylpropoxy)benzoate
CID 22645379
bis[2-benzyl-1-(4-methoxyphenyl)-1-oxobutan-2-yl]-methylazanium
CID 173338561

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate?
The IUPAC name of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate (CID 132545871) is [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate.
What is the SMILES notation for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate?
The canonical SMILES for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate is COc1ccc(C(=O)OC[C@](Cl)(CO)Cc2ccccc2)cc1.
What is the InChIKey of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate?
The InChIKey is SDVAMKASEAYCOW-GOSISDBHSA-N. The full InChI is InChI=1S/C18H19ClO4/c1-22-16-9-7-15(8-10-16)17(21)23-13-18(19,12-20)11-14-5-3-2-4-6-14/h2-10,20H,11-13H2,1H3/t18-/m1/s1.
What are the key properties of [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate?
[(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate has a molecular weight of 334.80 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-benzyl-2-chloro-3-hydroxypropyl] 4-methoxybenzoate is sourced from PubChem (CID 132545871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).