ethoxymethyl 3,4-difluoro-5-iodobenzoate

C10H9F2IO3 — CID 159297177

IUPACethoxymethyl 3,4-difluoro-5-iodobenzoate
SMILESCCOCOC(=O)c1cc(F)c(F)c(I)c1
InChIInChI=1S/C10H9F2IO3/c1-2-15-5-16-10(14)6-3-7(11)9(12)8(13)4-6/h3-4H,2,5H2,1H3
InChIKeyHDCUALTXDZEKBO-UHFFFAOYSA-N
MW342.08 g/mol
LogP2.72
Rot. Bonds4

About ethoxymethyl 3,4-difluoro-5-iodobenzoate

ethoxymethyl 3,4-difluoro-5-iodobenzoate (PubChem CID 159297177) has the molecular formula C10H9F2IO3 and a molecular weight of 342.08 g/mol. Its IUPAC name is ethoxymethyl 3,4-difluoro-5-iodobenzoate.

Molecular Properties

Compound Nameethoxymethyl 3,4-difluoro-5-iodobenzoate
PubChem CID159297177
Molecular FormulaC10H9F2IO3
Molecular Weight342.08 g/mol
Exact Mass341.96
IUPAC Nameethoxymethyl 3,4-difluoro-5-iodobenzoate
SMILESCCOCOC(=O)c1cc(F)c(F)c(I)c1
InChIInChI=1S/C10H9F2IO3/c1-2-15-5-16-10(14)6-3-7(11)9(12)8(13)4-6/h3-4H,2,5H2,1H3
InChIKeyHDCUALTXDZEKBO-UHFFFAOYSA-N
XLogP2.72
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.08
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

2-ethoxyethyl 3,4,5-trifluorobenzoate
CID 63237218
ethyl 3-amino-4,5-difluorobenzoate
CID 130981577
propyl 3,4,5-trifluorobenzoate
CID 63186256
3,4-difluoro-5-iodobenzoic acid
CID 130053511
ethyl 4-amino-3,5-difluorobenzoate
CID 90041574
ethyl 3,5-difluoro-4-(iodoamino)benzoate
CID 175243105
ethyl N-(2,3,4-trifluoro-6-iodophenyl)carbamate
CID 171470443
ethyl 3,5-difluoro-4-methylsulfanylbenzoate
CID 164893632
ethyl 3-iodo-5-methylbenzoate
CID 79018034
prop-2-ynyl 3,4,5-trifluorobenzoate
CID 59301763
ethyl 3-bromo-5-iodo-4-methylbenzoate
CID 79884560
ethyl 3,5-difluoro-4-(trifluoromethoxy)benzoate
CID 171065916

Frequently Asked Questions

What is the IUPAC name of ethoxymethyl 3,4-difluoro-5-iodobenzoate?
The IUPAC name of ethoxymethyl 3,4-difluoro-5-iodobenzoate (CID 159297177) is ethoxymethyl 3,4-difluoro-5-iodobenzoate.
What is the SMILES notation for ethoxymethyl 3,4-difluoro-5-iodobenzoate?
The canonical SMILES for ethoxymethyl 3,4-difluoro-5-iodobenzoate is CCOCOC(=O)c1cc(F)c(F)c(I)c1.
What is the InChIKey of ethoxymethyl 3,4-difluoro-5-iodobenzoate?
The InChIKey is HDCUALTXDZEKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2IO3/c1-2-15-5-16-10(14)6-3-7(11)9(12)8(13)4-6/h3-4H,2,5H2,1H3.
What are the key properties of ethoxymethyl 3,4-difluoro-5-iodobenzoate?
ethoxymethyl 3,4-difluoro-5-iodobenzoate has a molecular weight of 342.08 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxymethyl 3,4-difluoro-5-iodobenzoate is sourced from PubChem (CID 159297177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).