(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

C16H12INO4 — CID 5287289

IUPAC(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12INO4/c1-22-16-9-3-11(10-14(16)18(20)21)2-8-15(19)12-4-6-13(17)7-5-12/h2-10H,1H3/b8-2+
InChIKeyQXBLNYMOZIKTAS-KRXBUXKQSA-N
MW409.18 g/mol
LogP4.10
Rot. Bonds5

About (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one

(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (PubChem CID 5287289) has the molecular formula C16H12INO4 and a molecular weight of 409.18 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
PubChem CID5287289
Molecular FormulaC16H12INO4
Molecular Weight409.18 g/mol
Exact Mass408.98
IUPAC Name(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one
SMILESCOc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H12INO4/c1-22-16-9-3-11(10-14(16)18(20)21)2-8-15(19)12-4-6-13(17)7-5-12/h2-10H,1H3/b8-2+
InChIKeyQXBLNYMOZIKTAS-KRXBUXKQSA-N
XLogP4.10
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.18
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(E)-3-(4-iodophenyl)-3-oxoprop-1-enyl]-2-nitrophenolate
CID 7528824
(E)-3-(4-methoxy-3-nitrophenyl)prop-2-enehydrazide
CID 91684043
2-methoxy-6-nitro-4-[(E)-3-oxo-3-(4-propan-2-ylphenyl)prop-1-enyl]phenolate
CID 8828543
(E)-3-(4-methyl-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 51170420
(E)-1-(3,4-dimethoxyphenyl)-3-(4-hydroxy-3-methoxy-5-nitrophenyl)prop-2-en-1-one
CID 7515317
3-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 4650509
4-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-1,2-dimethylbenzene
CID 11000537
(E)-3-(4-chloro-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 6174293
(E)-3-(4-methoxy-3-propan-2-ylphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 71724449
2-methoxy-4-[(E)-3-(4-methyl-3-nitrophenyl)-3-oxoprop-1-enyl]-6-nitrophenolate
CID 7966790
(E)-3-(4-bromo-3-methoxyphenyl)-1-(4-nitrophenyl)prop-2-en-1-one
CID 25214121
(E)-1,3-bis(4-methyl-3-nitrophenyl)prop-2-en-1-one
CID 8860351

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one (CID 5287289) is (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is COc1ccc(/C=C/C(=O)c2ccc(I)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is QXBLNYMOZIKTAS-KRXBUXKQSA-N. The full InChI is InChI=1S/C16H12INO4/c1-22-16-9-3-11(10-14(16)18(20)21)2-8-15(19)12-4-6-13(17)7-5-12/h2-10H,1H3/b8-2+.
What are the key properties of (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 409.18 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-iodophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5287289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).