ethyl 3-iodo-5-propanoylbenzoate

C12H13IO3 — CID 134641129

IUPACethyl 3-iodo-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)CC)c1
InChIInChI=1S/C12H13IO3/c1-3-11(14)8-5-9(7-10(13)6-8)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyPYGMOGSAHYNACV-UHFFFAOYSA-N
MW332.14 g/mol
LogP3.06
Rot. Bonds4

About ethyl 3-iodo-5-propanoylbenzoate

ethyl 3-iodo-5-propanoylbenzoate (PubChem CID 134641129) has the molecular formula C12H13IO3 and a molecular weight of 332.14 g/mol. Its IUPAC name is ethyl 3-iodo-5-propanoylbenzoate.

Molecular Properties

Compound Nameethyl 3-iodo-5-propanoylbenzoate
PubChem CID134641129
Molecular FormulaC12H13IO3
Molecular Weight332.14 g/mol
Exact Mass331.99
IUPAC Nameethyl 3-iodo-5-propanoylbenzoate
SMILESCCOC(=O)c1cc(I)cc(C(=O)CC)c1
InChIInChI=1S/C12H13IO3/c1-3-11(14)8-5-9(7-10(13)6-8)12(15)16-4-2/h5-7H,3-4H2,1-2H3
InChIKeyPYGMOGSAHYNACV-UHFFFAOYSA-N
XLogP3.06
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3-chloropropanoyl)-5-iodobenzoate
CID 134642712
ethyl 3-iodo-5-methylbenzoate
CID 79018034
ethyl 3-ethoxy-5-propanoylbenzoate
CID 134642064
ethyl 3-methylsulfanyl-5-propanoylbenzoate
CID 134641941
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
ethyl 3-(2-chloropropanoyl)-5-iodobenzoate
CID 134642637
dipropyl 5-iodobenzene-1,3-dicarboxylate
CID 125479527
diethyl benzene-1,3-dicarboxylate
CID 12491
diethyl 5-(methylamino)benzene-1,3-dicarboxylate
CID 101449112
ethyl 2,6-dichloro-4-iodobenzoate
CID 51341876
ethyl 3-acetyl-5-(4-hydroxybutanoyl)benzoate
CID 58035777
ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998

Frequently Asked Questions

What is the IUPAC name of ethyl 3-iodo-5-propanoylbenzoate?
The IUPAC name of ethyl 3-iodo-5-propanoylbenzoate (CID 134641129) is ethyl 3-iodo-5-propanoylbenzoate.
What is the SMILES notation for ethyl 3-iodo-5-propanoylbenzoate?
The canonical SMILES for ethyl 3-iodo-5-propanoylbenzoate is CCOC(=O)c1cc(I)cc(C(=O)CC)c1.
What is the InChIKey of ethyl 3-iodo-5-propanoylbenzoate?
The InChIKey is PYGMOGSAHYNACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13IO3/c1-3-11(14)8-5-9(7-10(13)6-8)12(15)16-4-2/h5-7H,3-4H2,1-2H3.
What are the key properties of ethyl 3-iodo-5-propanoylbenzoate?
ethyl 3-iodo-5-propanoylbenzoate has a molecular weight of 332.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-iodo-5-propanoylbenzoate is sourced from PubChem (CID 134641129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).