5-chloro-2-(3-phenylpropanoyloxy)benzoic acid

C16H13ClO4 — CID 54854781

IUPAC5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
SMILESO=C(CCc1ccccc1)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H13ClO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,19,20)
InChIKeyXVSPSQKWJCJKRU-UHFFFAOYSA-N
MW304.73 g/mol
LogP3.58
Rot. Bonds5

About 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid

5-chloro-2-(3-phenylpropanoyloxy)benzoic acid (PubChem CID 54854781) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid.

Molecular Properties

Compound Name5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
PubChem CID54854781
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name5-chloro-2-(3-phenylpropanoyloxy)benzoic acid
SMILESO=C(CCc1ccccc1)Oc1ccc(Cl)cc1C(=O)O
InChIInChI=1S/C16H13ClO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,19,20)
InChIKeyXVSPSQKWJCJKRU-UHFFFAOYSA-N
XLogP3.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-chloro-2-(3-phenylpropanoyloxy)benzoate
CID 40567370
2-[3-(4-fluorophenyl)propanoyloxy]benzoic acid
CID 54419547
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
5-chloro-2-[2-(3-ethylphenoxy)acetyl]oxybenzoic acid
CID 54854867
2-[2-(benzylamino)-2-oxoethoxy]-5-chlorobenzoic acid
CID 45417869
4-chloro-2-(2-phenylethoxy)benzoic acid
CID 61379685
2-[2-(2-bromo-4-chlorophenoxy)acetyl]oxybenzoic acid
CID 54854905
1-(2-amino-4-chlorophenyl)-3-phenylpropan-1-one
CID 64914807
5-chloro-2-(2-methylprop-2-enoyloxy)benzoic acid
CID 22095550
CID 70464798
CID 70464798
(2,5-dimethylphenyl) 3-phenylpropanoate
CID 699916
(3-chlorophenyl) 3-(3-chlorophenyl)propanoate
CID 1407466

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid?
The IUPAC name of 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid (CID 54854781) is 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid.
What is the SMILES notation for 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid?
The canonical SMILES for 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid is O=C(CCc1ccccc1)Oc1ccc(Cl)cc1C(=O)O.
What is the InChIKey of 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid?
The InChIKey is XVSPSQKWJCJKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-5,7-8,10H,6,9H2,(H,19,20).
What are the key properties of 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid?
5-chloro-2-(3-phenylpropanoyloxy)benzoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-phenylpropanoyloxy)benzoic acid is sourced from PubChem (CID 54854781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).