methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate

C17H15ClO4 — CID 40567370

IUPACmethyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3
InChIKeyRMVCMFKTWUZKCY-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.66
Rot. Bonds5

About methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate

methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate (PubChem CID 40567370) has the molecular formula C17H15ClO4 and a molecular weight of 318.76 g/mol. Its IUPAC name is methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate.

Molecular Properties

Compound Namemethyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
PubChem CID40567370
Molecular FormulaC17H15ClO4
Molecular Weight318.76 g/mol
Exact Mass318.07
IUPAC Namemethyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
SMILESCOC(=O)c1cc(Cl)ccc1OC(=O)CCc1ccccc1
InChIInChI=1S/C17H15ClO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3
InChIKeyRMVCMFKTWUZKCY-UHFFFAOYSA-N
XLogP3.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
CID 54854781
methyl 5-chloro-2-(3-phenylpropanoylamino)benzoate
CID 171988189
methyl 5-chloro-2-[2-(2-methylphenoxy)acetyl]oxybenzoate
CID 40597884
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
CID 86890072
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
methyl 5-chloro-2-[2-(4-ethylphenoxy)acetyl]oxybenzoate
CID 28588013
methyl 4-methylpentanoate;methyl 3-phenylpropanoate
CID 174923229
methyl 5-chloro-2-[2-(2,4-dimethylphenoxy)acetyl]oxybenzoate
CID 28587989
methyl 3-(5-chloro-2-phenoxyphenyl)propanoate
CID 70289797
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
methyl 4-[3-(4-chlorophenyl)propanoyloxy]benzoate
CID 19221018
methyl 5-chloro-2-(2-phenylmethoxyacetyl)benzoate
CID 146010495

Frequently Asked Questions

What is the IUPAC name of methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate?
The IUPAC name of methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate (CID 40567370) is methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate.
What is the SMILES notation for methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate?
The canonical SMILES for methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate is COC(=O)c1cc(Cl)ccc1OC(=O)CCc1ccccc1.
What is the InChIKey of methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate?
The InChIKey is RMVCMFKTWUZKCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClO4/c1-21-17(20)14-11-13(18)8-9-15(14)22-16(19)10-7-12-5-3-2-4-6-12/h2-6,8-9,11H,7,10H2,1H3.
What are the key properties of methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate?
methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate has a molecular weight of 318.76 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate is sourced from PubChem (CID 40567370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).