methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate

C16H20INO3 — CID 57497512

IUPACmethyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate
SMILESCCC(C)C(/C=C/C(=O)OC)NC(=O)c1ccccc1I
InChIInChI=1S/C16H20INO3/c1-4-11(2)14(9-10-15(19)21-3)18-16(20)12-7-5-6-8-13(12)17/h5-11,14H,4H2,1-3H3,(H,18,20)/b10-9+
InChIKeyUISDSLKBDAOZLY-MDZDMXLPSA-N
MW401.24 g/mol
LogP3.16
Rot. Bonds6

About methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate

methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate (PubChem CID 57497512) has the molecular formula C16H20INO3 and a molecular weight of 401.24 g/mol. Its IUPAC name is methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate
PubChem CID57497512
Molecular FormulaC16H20INO3
Molecular Weight401.24 g/mol
Exact Mass401.05
IUPAC Namemethyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate
SMILESCCC(C)C(/C=C/C(=O)OC)NC(=O)c1ccccc1I
InChIInChI=1S/C16H20INO3/c1-4-11(2)14(9-10-15(19)21-3)18-16(20)12-7-5-6-8-13(12)17/h5-11,14H,4H2,1-3H3,(H,18,20)/b10-9+
InChIKeyUISDSLKBDAOZLY-MDZDMXLPSA-N
XLogP3.16
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.24
LogP ≤ 53.16
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 methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate?
The IUPAC name of methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate (CID 57497512) is methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate.
What is the SMILES notation for methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate?
The canonical SMILES for methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate is CCC(C)C(/C=C/C(=O)OC)NC(=O)c1ccccc1I.
What is the InChIKey of methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate?
The InChIKey is UISDSLKBDAOZLY-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H20INO3/c1-4-11(2)14(9-10-15(19)21-3)18-16(20)12-7-5-6-8-13(12)17/h5-11,14H,4H2,1-3H3,(H,18,20)/b10-9+.
What are the key properties of methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate?
methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate has a molecular weight of 401.24 g/mol, XLogP of 3.16, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(2-iodobenzoyl)amino]-5-methylhept-2-enoate is sourced from PubChem (CID 57497512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).