ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate

C13H15ClO4 — CID 134642724

IUPACethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)CCCl)ccc1CO
InChIInChI=1S/C13H15ClO4/c1-2-18-13(17)11-7-9(12(16)5-6-14)3-4-10(11)8-15/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyBQANVPRDNHGRIF-UHFFFAOYSA-N
MW270.71 g/mol
LogP2.17
Rot. Bonds6

About ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate

ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate (PubChem CID 134642724) has the molecular formula C13H15ClO4 and a molecular weight of 270.71 g/mol. Its IUPAC name is ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate.

Molecular Properties

Compound Nameethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
PubChem CID134642724
Molecular FormulaC13H15ClO4
Molecular Weight270.71 g/mol
Exact Mass270.07
IUPAC Nameethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
SMILESCCOC(=O)c1cc(C(=O)CCCl)ccc1CO
InChIInChI=1S/C13H15ClO4/c1-2-18-13(17)11-7-9(12(16)5-6-14)3-4-10(11)8-15/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyBQANVPRDNHGRIF-UHFFFAOYSA-N
XLogP2.17
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate 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

ethyl 4-(3-chloropropanoyl)-2-(cyanomethyl)benzoate
CID 134641816
ethyl 2-(3-chloropropanoyl)-5-methylbenzoate
CID 134631759
methyl 2-amino-5-(3-chloropropanoyl)benzoate
CID 134649714
methyl 4-(3-chloropropanoyl)-2-methylbenzoate
CID 134613630
ethyl 4-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649219
ethyl 3-(chloromethyl)-2-(3-chloropropanoyl)benzoate
CID 134649263
ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
ethyl 2-(hydroxymethyl)-5-(3-methoxy-3-oxopropyl)benzoate
CID 134643845
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 2-chloro-3-(3-chloropropanoyl)benzoate
CID 134643144
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 2-(bromomethyl)-5-(2-chloropropanoyl)benzoate
CID 134648937

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate?
The IUPAC name of ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate (CID 134642724) is ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate.
What is the SMILES notation for ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate?
The canonical SMILES for ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate is CCOC(=O)c1cc(C(=O)CCCl)ccc1CO.
What is the InChIKey of ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate?
The InChIKey is BQANVPRDNHGRIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO4/c1-2-18-13(17)11-7-9(12(16)5-6-14)3-4-10(11)8-15/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate?
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate has a molecular weight of 270.71 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate is sourced from PubChem (CID 134642724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).