2-butoxyethyl 3-iodo-4-methoxybenzoate

C14H19IO4 — CID 131886031

IUPAC2-butoxyethyl 3-iodo-4-methoxybenzoate
SMILESCCCCOCCOC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C14H19IO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-13(17-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeySDSHRSDKVHGDGM-UHFFFAOYSA-N
MW378.21 g/mol
LogP3.27
Rot. Bonds8

About 2-butoxyethyl 3-iodo-4-methoxybenzoate

2-butoxyethyl 3-iodo-4-methoxybenzoate (PubChem CID 131886031) has the molecular formula C14H19IO4 and a molecular weight of 378.21 g/mol. Its IUPAC name is 2-butoxyethyl 3-iodo-4-methoxybenzoate.

Molecular Properties

Compound Name2-butoxyethyl 3-iodo-4-methoxybenzoate
PubChem CID131886031
Molecular FormulaC14H19IO4
Molecular Weight378.21 g/mol
Exact Mass378.03
IUPAC Name2-butoxyethyl 3-iodo-4-methoxybenzoate
SMILESCCCCOCCOC(=O)c1ccc(OC)c(I)c1
InChIInChI=1S/C14H19IO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-13(17-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeySDSHRSDKVHGDGM-UHFFFAOYSA-N
XLogP3.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-butoxyethyl 4-amino-3-methoxybenzoate
CID 104783923
butyl 3-hydroxy-4-methoxybenzoate
CID 79556295
butyl 4-methoxy-3-sulfamoylbenzoate
CID 60724472
4-O-(2-butoxyethyl) 1-O-(2-hydroxyethyl) benzene-1,4-dicarboxylate
CID 175437580
2-butoxyethyl 4-amino-3-methylbenzoate
CID 61301692
2-butoxyethyl 3-amino-4-fluorobenzoate
CID 61304263
bis(2-butoxyethyl) 4-bromobenzene-1,3-dicarboxylate
CID 118856982
2-[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]ethyl 2-methoxybenzoate
CID 139804906
propyl 3-methoxy-4-pentoxybenzoate
CID 82186336
3-(2-butoxyethoxycarbonyl)benzoic acid
CID 54097430
dodecyl 4-methoxy-3-methylbenzoate
CID 54385488
hexyl 3-amino-4-methoxybenzoate
CID 61310261

Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-iodo-4-methoxybenzoate?
The IUPAC name of 2-butoxyethyl 3-iodo-4-methoxybenzoate (CID 131886031) is 2-butoxyethyl 3-iodo-4-methoxybenzoate.
What is the SMILES notation for 2-butoxyethyl 3-iodo-4-methoxybenzoate?
The canonical SMILES for 2-butoxyethyl 3-iodo-4-methoxybenzoate is CCCCOCCOC(=O)c1ccc(OC)c(I)c1.
What is the InChIKey of 2-butoxyethyl 3-iodo-4-methoxybenzoate?
The InChIKey is SDSHRSDKVHGDGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19IO4/c1-3-4-7-18-8-9-19-14(16)11-5-6-13(17-2)12(15)10-11/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 2-butoxyethyl 3-iodo-4-methoxybenzoate?
2-butoxyethyl 3-iodo-4-methoxybenzoate has a molecular weight of 378.21 g/mol, XLogP of 3.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-iodo-4-methoxybenzoate is sourced from PubChem (CID 131886031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).