(2-chlorophenyl) 3-(3-fluorophenyl)propanoate

C15H12ClFO2 — CID 78829873

IUPAC(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
SMILESO=C(CCc1cccc(F)c1)Oc1ccccc1Cl
InChIInChI=1S/C15H12ClFO2/c16-13-6-1-2-7-14(13)19-15(18)9-8-11-4-3-5-12(17)10-11/h1-7,10H,8-9H2
InChIKeyNBGOELZLRYPNAP-UHFFFAOYSA-N
MW278.71 g/mol
LogP4.02
Rot. Bonds4

About (2-chlorophenyl) 3-(3-fluorophenyl)propanoate

(2-chlorophenyl) 3-(3-fluorophenyl)propanoate (PubChem CID 78829873) has the molecular formula C15H12ClFO2 and a molecular weight of 278.71 g/mol. Its IUPAC name is (2-chlorophenyl) 3-(3-fluorophenyl)propanoate.

Molecular Properties

Compound Name(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
PubChem CID78829873
Molecular FormulaC15H12ClFO2
Molecular Weight278.71 g/mol
Exact Mass278.05
IUPAC Name(2-chlorophenyl) 3-(3-fluorophenyl)propanoate
SMILESO=C(CCc1cccc(F)c1)Oc1ccccc1Cl
InChIInChI=1S/C15H12ClFO2/c16-13-6-1-2-7-14(13)19-15(18)9-8-11-4-3-5-12(17)10-11/h1-7,10H,8-9H2
InChIKeyNBGOELZLRYPNAP-UHFFFAOYSA-N
XLogP4.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.71
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-chlorophenyl) 3-aminopropanoate
CID 82112337
N-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(3-fluorophenyl)propanamide
CID 111451187
methyl 2-[3-(3-fluorophenyl)propanoyloxy]-5-methylbenzoate
CID 86890072
(3-carbamoylphenyl) 3-(3-fluorophenyl)propanoate
CID 87014056
(2-chloro-4-fluorophenyl) butanoate
CID 151885359
(4-benzamidophenyl) 3-(3-fluorophenyl)propanoate
CID 34465464
5-(2-chlorophenoxy)-5-oxopentanoic acid
CID 57264991
(4-fluorophenyl) 3-phenylpropanoate
CID 562084
2-(2-chlorophenoxy)-N-[(3-fluorophenyl)methyl]-N-pyridin-2-ylacetamide
CID 35577428
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
benzyl 2-[3-(3-fluorophenyl)propanoylamino]acetate
CID 31949955
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl) 3-(3-fluorophenyl)propanoate?
The IUPAC name of (2-chlorophenyl) 3-(3-fluorophenyl)propanoate (CID 78829873) is (2-chlorophenyl) 3-(3-fluorophenyl)propanoate.
What is the SMILES notation for (2-chlorophenyl) 3-(3-fluorophenyl)propanoate?
The canonical SMILES for (2-chlorophenyl) 3-(3-fluorophenyl)propanoate is O=C(CCc1cccc(F)c1)Oc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl) 3-(3-fluorophenyl)propanoate?
The InChIKey is NBGOELZLRYPNAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFO2/c16-13-6-1-2-7-14(13)19-15(18)9-8-11-4-3-5-12(17)10-11/h1-7,10H,8-9H2.
What are the key properties of (2-chlorophenyl) 3-(3-fluorophenyl)propanoate?
(2-chlorophenyl) 3-(3-fluorophenyl)propanoate has a molecular weight of 278.71 g/mol, XLogP of 4.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl) 3-(3-fluorophenyl)propanoate is sourced from PubChem (CID 78829873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).