(3-formylphenyl) 3-chloropropanoate

C10H9ClO3 — CID 87706674

IUPAC(3-formylphenyl) 3-chloropropanoate
SMILESO=Cc1cccc(OC(=O)CCCl)c1
InChIInChI=1S/C10H9ClO3/c11-5-4-10(13)14-9-3-1-2-8(6-9)7-12/h1-3,6-7H,4-5H2
InChIKeyXWNUOCFPPCRJRI-UHFFFAOYSA-N
MW212.63 g/mol
LogP2.03
Rot. Bonds4

About (3-formylphenyl) 3-chloropropanoate

(3-formylphenyl) 3-chloropropanoate (PubChem CID 87706674) has the molecular formula C10H9ClO3 and a molecular weight of 212.63 g/mol. Its IUPAC name is (3-formylphenyl) 3-chloropropanoate.

Molecular Properties

Compound Name(3-formylphenyl) 3-chloropropanoate
PubChem CID87706674
Molecular FormulaC10H9ClO3
Molecular Weight212.63 g/mol
Exact Mass212.02
IUPAC Name(3-formylphenyl) 3-chloropropanoate
SMILESO=Cc1cccc(OC(=O)CCCl)c1
InChIInChI=1S/C10H9ClO3/c11-5-4-10(13)14-9-3-1-2-8(6-9)7-12/h1-3,6-7H,4-5H2
InChIKeyXWNUOCFPPCRJRI-UHFFFAOYSA-N
XLogP2.03
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3-formylphenyl) 3-chloropropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-formylphenyl) 5-hydroxypentanoate
CID 87707014
5-(3-formylphenoxy)-2-methylidene-5-oxopentanoic acid
CID 87706948
(3-formylphenyl) 2-methoxyacetate
CID 39199878
bis(3-formylphenyl) oxalate
CID 10968521
[3-(4-chlorobutanoyloxy)phenyl] 4-chlorobutanoate
CID 46863601
(3-formylphenyl) 2-(4-fluorophenyl)acetate
CID 39199738
(3-formylphenyl) (2S)-2-chloropropanoate
CID 10998344
(3-formylphenyl) N,N-diethylcarbamate
CID 46832010
(3-formylphenyl) 2-(4-ethylphenoxy)acetate
CID 39199857
(4-formyl-2-nitrophenyl) 3-chloropropanoate
CID 87706211
(3-formylphenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 39199925
(3-formylphenyl) chloromethanesulfonate
CID 15611734

Frequently Asked Questions

What is the IUPAC name of (3-formylphenyl) 3-chloropropanoate?
The IUPAC name of (3-formylphenyl) 3-chloropropanoate (CID 87706674) is (3-formylphenyl) 3-chloropropanoate.
What is the SMILES notation for (3-formylphenyl) 3-chloropropanoate?
The canonical SMILES for (3-formylphenyl) 3-chloropropanoate is O=Cc1cccc(OC(=O)CCCl)c1.
What is the InChIKey of (3-formylphenyl) 3-chloropropanoate?
The InChIKey is XWNUOCFPPCRJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClO3/c11-5-4-10(13)14-9-3-1-2-8(6-9)7-12/h1-3,6-7H,4-5H2.
What are the key properties of (3-formylphenyl) 3-chloropropanoate?
(3-formylphenyl) 3-chloropropanoate has a molecular weight of 212.63 g/mol, XLogP of 2.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-formylphenyl) 3-chloropropanoate is sourced from PubChem (CID 87706674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).