ethyl 3-(3-chloropropanoyl)-5-iodobenzoate

C12H12ClIO3 — CID 134642712

IUPACethyl 3-(3-chloropropanoyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)CCCl)c1
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9-5-8(6-10(14)7-9)11(15)3-4-13/h5-7H,2-4H2,1H3
InChIKeyNDRMRJNTLKCIKE-UHFFFAOYSA-N
MW366.58 g/mol
LogP3.28
Rot. Bonds5

About ethyl 3-(3-chloropropanoyl)-5-iodobenzoate

ethyl 3-(3-chloropropanoyl)-5-iodobenzoate (PubChem CID 134642712) has the molecular formula C12H12ClIO3 and a molecular weight of 366.58 g/mol. Its IUPAC name is ethyl 3-(3-chloropropanoyl)-5-iodobenzoate.

Molecular Properties

Compound Nameethyl 3-(3-chloropropanoyl)-5-iodobenzoate
PubChem CID134642712
Molecular FormulaC12H12ClIO3
Molecular Weight366.58 g/mol
Exact Mass365.95
IUPAC Nameethyl 3-(3-chloropropanoyl)-5-iodobenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)CCCl)c1
InChIInChI=1S/C12H12ClIO3/c1-2-17-12(16)9-5-8(6-10(14)7-9)11(15)3-4-13/h5-7H,2-4H2,1H3
InChIKeyNDRMRJNTLKCIKE-UHFFFAOYSA-N
XLogP3.28
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-iodo-5-propanoylbenzoate
CID 134641129
ethyl 3-(3-chloropropanoyl)-5-ethoxybenzoate
CID 134642963
ethyl 3-(3-chloropropanoyl)-5-(difluoromethyl)benzoate
CID 134641825
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
CID 58035777
ethyl 3-(3-bromopropanoyl)-5-(difluoromethoxy)benzoate
CID 134641311
ethyl 5-(3-chloropropanoyl)-2-(hydroxymethyl)benzoate
CID 134642724
3-chloro-1-(3-ethoxy-5-methylphenyl)propan-1-one
CID 134625671
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chloropropanoyl)-5-iodobenzoate?
The IUPAC name of ethyl 3-(3-chloropropanoyl)-5-iodobenzoate (CID 134642712) is ethyl 3-(3-chloropropanoyl)-5-iodobenzoate.
What is the SMILES notation for ethyl 3-(3-chloropropanoyl)-5-iodobenzoate?
The canonical SMILES for ethyl 3-(3-chloropropanoyl)-5-iodobenzoate is CCOC(=O)c1cc(I)cc(C(=O)CCCl)c1.
What is the InChIKey of ethyl 3-(3-chloropropanoyl)-5-iodobenzoate?
The InChIKey is NDRMRJNTLKCIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClIO3/c1-2-17-12(16)9-5-8(6-10(14)7-9)11(15)3-4-13/h5-7H,2-4H2,1H3.
What are the key properties of ethyl 3-(3-chloropropanoyl)-5-iodobenzoate?
ethyl 3-(3-chloropropanoyl)-5-iodobenzoate has a molecular weight of 366.58 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chloropropanoyl)-5-iodobenzoate is sourced from PubChem (CID 134642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).