ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate

C13H14INO3 — CID 6119528

IUPACethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cccc(I)c1
InChIInChI=1S/C13H14INO3/c1-3-18-12(16)7-9(2)15-13(17)10-5-4-6-11(14)8-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-7+
InChIKeyIPPBKRRRWHKGEU-VQHVLOKHSA-N
MW359.16 g/mol
LogP2.49
Rot. Bonds4

About ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate

ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate (PubChem CID 6119528) has the molecular formula C13H14INO3 and a molecular weight of 359.16 g/mol. Its IUPAC name is ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
PubChem CID6119528
Molecular FormulaC13H14INO3
Molecular Weight359.16 g/mol
Exact Mass359.00
IUPAC Nameethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate
SMILESCCOC(=O)/C=C(\C)NC(=O)c1cccc(I)c1
InChIInChI=1S/C13H14INO3/c1-3-18-12(16)7-9(2)15-13(17)10-5-4-6-11(14)8-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-7+
InChIKeyIPPBKRRRWHKGEU-VQHVLOKHSA-N
XLogP2.49
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.16
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate?
The IUPAC name of ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate (CID 6119528) is ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate?
The canonical SMILES for ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate is CCOC(=O)/C=C(\C)NC(=O)c1cccc(I)c1.
What is the InChIKey of ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate?
The InChIKey is IPPBKRRRWHKGEU-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H14INO3/c1-3-18-12(16)7-9(2)15-13(17)10-5-4-6-11(14)8-10/h4-8H,3H2,1-2H3,(H,15,17)/b9-7+.
What are the key properties of ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate?
ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate has a molecular weight of 359.16 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(3-iodobenzoyl)amino]but-2-enoate is sourced from PubChem (CID 6119528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).