3-(3-chlorophenyl)propanoate

C9H8ClO2- — CID 6946708

IUPAC3-(3-chlorophenyl)propanoate
SMILESO=C([O-])CCc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)/p-1
InChIKeyCLTDVBQNUHHYCA-UHFFFAOYSA-M
MW183.61 g/mol
LogP1.02
Rot. Bonds3

About 3-(3-chlorophenyl)propanoate

3-(3-chlorophenyl)propanoate (PubChem CID 6946708) has the molecular formula C9H8ClO2- and a molecular weight of 183.61 g/mol. Its IUPAC name is 3-(3-chlorophenyl)propanoate.

Molecular Properties

Compound Name3-(3-chlorophenyl)propanoate
PubChem CID6946708
Molecular FormulaC9H8ClO2-
Molecular Weight183.61 g/mol
Exact Mass183.02
IUPAC Name3-(3-chlorophenyl)propanoate
SMILESO=C([O-])CCc1cccc(Cl)c1
InChIInChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)/p-1
InChIKeyCLTDVBQNUHHYCA-UHFFFAOYSA-M
XLogP1.02
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.61
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-chlorophenyl)-1-(4-chlorophenyl)propan-1-one
CID 24726034
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466
sodium 3-[2-chloro-4-[(3-chlorophenyl)methoxy]phenyl]propanoate
CID 70629345
2-[3-(3-chlorophenyl)phenyl]acetate
CID 7022503
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
3-(3-chlorophenyl)-1-(3,5-dimethylphenyl)propan-1-one
CID 24726042
3-(3-chlorophenyl)-N-phenylpropanamide
CID 1407295
(E)-1,5-bis(3-chlorophenyl)pent-1-en-3-one
CID 56957405
N-(2-aminoethyl)-3-(3-chlorophenyl)propanamide
CID 94684838
3-(3-chlorophenyl)-1-(3-fluorophenyl)propan-1-one
CID 24726035
3-(3-chlorophenyl)-N-(2-phenylethyl)propanamide
CID 1407340
6-(3-chlorophenyl)hexan-3-one
CID 64520537

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)propanoate?
The IUPAC name of 3-(3-chlorophenyl)propanoate (CID 6946708) is 3-(3-chlorophenyl)propanoate.
What is the SMILES notation for 3-(3-chlorophenyl)propanoate?
The canonical SMILES for 3-(3-chlorophenyl)propanoate is O=C([O-])CCc1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)propanoate?
The InChIKey is CLTDVBQNUHHYCA-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H9ClO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-3,6H,4-5H2,(H,11,12)/p-1.
What are the key properties of 3-(3-chlorophenyl)propanoate?
3-(3-chlorophenyl)propanoate has a molecular weight of 183.61 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)propanoate is sourced from PubChem (CID 6946708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).