ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate

C15H20I3NO2 — CID 4611331

IUPACethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1c(I)cc(I)c(N)c1I
InChIInChI=1S/C15H20I3NO2/c1-2-21-13(20)8-6-4-3-5-7-10-11(16)9-12(17)15(19)14(10)18/h9H,2-8,19H2,1H3
InChIKeyLZRSTVREZNQBLF-UHFFFAOYSA-N
MW627.04 g/mol
LogP5.14
Rot. Bonds8

About ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate

ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate (PubChem CID 4611331) has the molecular formula C15H20I3NO2 and a molecular weight of 627.04 g/mol. Its IUPAC name is ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate.

Molecular Properties

Compound Nameethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
PubChem CID4611331
Molecular FormulaC15H20I3NO2
Molecular Weight627.04 g/mol
Exact Mass626.86
IUPAC Nameethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate
SMILESCCOC(=O)CCCCCCc1c(I)cc(I)c(N)c1I
InChIInChI=1S/C15H20I3NO2/c1-2-21-13(20)8-6-4-3-5-7-10-11(16)9-12(17)15(19)14(10)18/h9H,2-8,19H2,1H3
InChIKeyLZRSTVREZNQBLF-UHFFFAOYSA-N
XLogP5.14
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.04
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

diethyl icosanedioate
CID 5058538
diethyl hexanedioate
CID 160747628
(2-ethoxy-2-oxoethyl) 3-amino-2,4,6-triiodobenzoate
CID 23199705
(3-amino-2,4,6-triiodophenyl)methyl hexyl carbonate
CID 3042618
sodium;diethyl decanedioate;hydride
CID 173076435
ethyl 17-(2-aminophenyl)heptadecanoate
CID 21163280
ethyl 16-aminohexadecanoate;hydrobromide
CID 173405590
ethyl 6-iodohexanoate
CID 10880140
ethyl 18-fluorooctadecanoate
CID 155894246
ethyl 6-fluorohexanoate
CID 11518
ethyl 8-(6-oxocyclohexen-1-yl)octanoate
CID 21403262
ethyl 5-(3-aminophenyl)pentanoate
CID 11775691

Frequently Asked Questions

What is the IUPAC name of ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate?
The IUPAC name of ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate (CID 4611331) is ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate.
What is the SMILES notation for ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate?
The canonical SMILES for ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate is CCOC(=O)CCCCCCc1c(I)cc(I)c(N)c1I.
What is the InChIKey of ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate?
The InChIKey is LZRSTVREZNQBLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20I3NO2/c1-2-21-13(20)8-6-4-3-5-7-10-11(16)9-12(17)15(19)14(10)18/h9H,2-8,19H2,1H3.
What are the key properties of ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate?
ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate has a molecular weight of 627.04 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-(3-amino-2,4,6-triiodophenyl)heptanoate is sourced from PubChem (CID 4611331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).