ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate

C15H15IO3 — CID 86060600

IUPACethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(I)c(C2=CC(=O)CCC2)c1
InChIInChI=1S/C15H15IO3/c1-2-19-15(18)11-6-7-14(16)13(9-11)10-4-3-5-12(17)8-10/h6-9H,2-5H2,1H3
InChIKeyOGCUCIUXFMBBBR-UHFFFAOYSA-N
MW370.19 g/mol
LogP3.60
Rot. Bonds3

About ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate

ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate (PubChem CID 86060600) has the molecular formula C15H15IO3 and a molecular weight of 370.19 g/mol. Its IUPAC name is ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate
PubChem CID86060600
Molecular FormulaC15H15IO3
Molecular Weight370.19 g/mol
Exact Mass370.01
IUPAC Nameethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate
SMILESCCOC(=O)c1ccc(I)c(C2=CC(=O)CCC2)c1
InChIInChI=1S/C15H15IO3/c1-2-19-15(18)11-6-7-14(16)13(9-11)10-4-3-5-12(17)8-10/h6-9H,2-5H2,1H3
InChIKeyOGCUCIUXFMBBBR-UHFFFAOYSA-N
XLogP3.60
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.19
LogP ≤ 53.60
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

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CID 102008401
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ethyl 6-iodonaphthalene-2-carboxylate
CID 58151998
4-ethoxycarbonyl-2-methylbenzenecarbothioic S-acid
CID 87277045
diethyl benzene-1,3-dicarboxylate
CID 12491
ethyl 6-aminonaphthalene-2-carboxylate
CID 58111738
ethyl 3-fluoro-4-(trifluoromethyl)benzoate
CID 46311389
diethyl 2-methyl-2-(3-oxocyclohexen-1-yl)propanedioate
CID 131861199
ethyl 3-iodo-4-isocyanatobenzoate
CID 169352327
ethyl 4-methyl-3-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 100704068
1-O-benzyl 7-O-ethyl 5-oxo-3,4-dihydro-2H-1-benzazepine-1,7-dicarboxylate
CID 162403341

Frequently Asked Questions

What is the IUPAC name of ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate?
The IUPAC name of ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate (CID 86060600) is ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate.
What is the SMILES notation for ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate?
The canonical SMILES for ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate is CCOC(=O)c1ccc(I)c(C2=CC(=O)CCC2)c1.
What is the InChIKey of ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate?
The InChIKey is OGCUCIUXFMBBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15IO3/c1-2-19-15(18)11-6-7-14(16)13(9-11)10-4-3-5-12(17)8-10/h6-9H,2-5H2,1H3.
What are the key properties of ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate?
ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate has a molecular weight of 370.19 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-iodo-3-(3-oxocyclohexen-1-yl)benzoate is sourced from PubChem (CID 86060600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).