ethyl 5-ethoxy-4-iodo-2-methylbenzoate

C12H15IO3 — CID 162352683

IUPACethyl 5-ethoxy-4-iodo-2-methylbenzoate
SMILESCCOC(=O)c1cc(OCC)c(I)cc1C
InChIInChI=1S/C12H15IO3/c1-4-15-11-7-9(12(14)16-5-2)8(3)6-10(11)13/h6-7H,4-5H2,1-3H3
InChIKeyVNBBYXYDIBSYSN-UHFFFAOYSA-N
MW334.15 g/mol
LogP3.18
Rot. Bonds4

About ethyl 5-ethoxy-4-iodo-2-methylbenzoate

ethyl 5-ethoxy-4-iodo-2-methylbenzoate (PubChem CID 162352683) has the molecular formula C12H15IO3 and a molecular weight of 334.15 g/mol. Its IUPAC name is ethyl 5-ethoxy-4-iodo-2-methylbenzoate.

Molecular Properties

Compound Nameethyl 5-ethoxy-4-iodo-2-methylbenzoate
PubChem CID162352683
Molecular FormulaC12H15IO3
Molecular Weight334.15 g/mol
Exact Mass334.01
IUPAC Nameethyl 5-ethoxy-4-iodo-2-methylbenzoate
SMILESCCOC(=O)c1cc(OCC)c(I)cc1C
InChIInChI=1S/C12H15IO3/c1-4-15-11-7-9(12(14)16-5-2)8(3)6-10(11)13/h6-7H,4-5H2,1-3H3
InChIKeyVNBBYXYDIBSYSN-UHFFFAOYSA-N
XLogP3.18
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.15
LogP ≤ 53.18
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 4-ethoxy-2,5-dimethylbenzoate
CID 82552309
ethyl 4,5-diamino-2-methylbenzoate
CID 171024820
ethyl 2,4-diiodo-5-methoxybenzoate
CID 134645167
ethyl 5-ethoxy-2,3-difluoro-4-iodobenzoate
CID 121456257
ethyl 5-ethoxy-4-iodo-2-[(phenylmethoxyamino)methyl]benzoate
CID 162352690
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 2-hydroxy-4-iodo-5-methylbenzoate
CID 166715745
ethyl 4,5-diiodo-2-methoxybenzoate
CID 134644512
methyl 2-ethoxy-5-iodo-4-methylbenzoate
CID 59224659
diethyl 2,5-dibutoxybenzene-1,4-dicarboxylate
CID 639937
ethyl 3,4-diethoxybenzoate
CID 586407
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541

Frequently Asked Questions

What is the IUPAC name of ethyl 5-ethoxy-4-iodo-2-methylbenzoate?
The IUPAC name of ethyl 5-ethoxy-4-iodo-2-methylbenzoate (CID 162352683) is ethyl 5-ethoxy-4-iodo-2-methylbenzoate.
What is the SMILES notation for ethyl 5-ethoxy-4-iodo-2-methylbenzoate?
The canonical SMILES for ethyl 5-ethoxy-4-iodo-2-methylbenzoate is CCOC(=O)c1cc(OCC)c(I)cc1C.
What is the InChIKey of ethyl 5-ethoxy-4-iodo-2-methylbenzoate?
The InChIKey is VNBBYXYDIBSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15IO3/c1-4-15-11-7-9(12(14)16-5-2)8(3)6-10(11)13/h6-7H,4-5H2,1-3H3.
What are the key properties of ethyl 5-ethoxy-4-iodo-2-methylbenzoate?
ethyl 5-ethoxy-4-iodo-2-methylbenzoate has a molecular weight of 334.15 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-ethoxy-4-iodo-2-methylbenzoate is sourced from PubChem (CID 162352683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).