ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate

C18H24INO3 — CID 10455294

IUPACethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C\CCCCN(Cc1ccccc1I)C(C)=O
InChIInChI=1S/C18H24INO3/c1-3-23-18(22)12-6-4-5-9-13-20(15(2)21)14-16-10-7-8-11-17(16)19/h6-8,10-12H,3-5,9,13-14H2,1-2H3/b12-6-
InChIKeyQUNPKWQIFKABKA-SDQBBNPISA-N
MW429.30 g/mol
LogP3.93
Rot. Bonds9

About ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate

ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate (PubChem CID 10455294) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate
PubChem CID10455294
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Nameethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C\CCCCN(Cc1ccccc1I)C(C)=O
InChIInChI=1S/C18H24INO3/c1-3-23-18(22)12-6-4-5-9-13-20(15(2)21)14-16-10-7-8-11-17(16)19/h6-8,10-12H,3-5,9,13-14H2,1-2H3/b12-6-
InChIKeyQUNPKWQIFKABKA-SDQBBNPISA-N
XLogP3.93
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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ethyl (E)-7-aminohept-2-enoate
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ethyl (2E,8E)-undeca-2,8,10-trienoate
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CID 175935939

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate?
The IUPAC name of ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate (CID 10455294) is ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate is CCOC(=O)/C=C\CCCCN(Cc1ccccc1I)C(C)=O.
What is the InChIKey of ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate?
The InChIKey is QUNPKWQIFKABKA-SDQBBNPISA-N. The full InChI is InChI=1S/C18H24INO3/c1-3-23-18(22)12-6-4-5-9-13-20(15(2)21)14-16-10-7-8-11-17(16)19/h6-8,10-12H,3-5,9,13-14H2,1-2H3/b12-6-.
What are the key properties of ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate?
ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate has a molecular weight of 429.30 g/mol, XLogP of 3.93, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-7-[acetyl-[(2-iodophenyl)methyl]amino]hept-2-enoate is sourced from PubChem (CID 10455294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).