(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one

C11H11IO2 — CID 102521319

IUPAC(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)CI)cc1
InChIInChI=1S/C11H11IO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7H,8H2,1H3/b5-2+
InChIKeyGSQAAJDZGMHQTP-GORDUTHDSA-N
MW302.11 g/mol
LogP2.71
Rot. Bonds4

About (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one

(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one (PubChem CID 102521319) has the molecular formula C11H11IO2 and a molecular weight of 302.11 g/mol. Its IUPAC name is (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one.

Molecular Properties

Compound Name(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
PubChem CID102521319
Molecular FormulaC11H11IO2
Molecular Weight302.11 g/mol
Exact Mass301.98
IUPAC Name(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one
SMILESCOc1ccc(/C=C/C(=O)CI)cc1
InChIInChI=1S/C11H11IO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7H,8H2,1H3/b5-2+
InChIKeyGSQAAJDZGMHQTP-GORDUTHDSA-N
XLogP2.71
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.11
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
azane;3-(4-methoxyphenyl)prop-2-enoic acid
CID 69170701
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
CID 69129935
CID 69129935
CID 59090938
CID 59090938
(E)-1-(4-methoxyphenyl)-5,5-bis(methylsulfanyl)pent-1-en-3-one
CID 14642894
(E)-1-(4-methoxyphenyl)-5-phenylpent-1-en-3-one
CID 162400827
(E)-3-(4-methoxyphenyl)-N'-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enehydrazide
CID 21406103
3-(4-methoxyphenyl)-N-[2-[3-(4-methoxyphenyl)prop-2-enoylamino]ethyl]prop-2-enamide
CID 2933087
(E)-5-(diethylamino)-1-(4-methoxyphenyl)pent-1-en-3-one;hydrochloride
CID 45261861
N-methoxy-3-(4-methoxyphenyl)-N-methylprop-2-enamide
CID 54257265

Frequently Asked Questions

What is the IUPAC name of (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one?
The IUPAC name of (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one (CID 102521319) is (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one.
What is the SMILES notation for (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one?
The canonical SMILES for (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one is COc1ccc(/C=C/C(=O)CI)cc1.
What is the InChIKey of (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one?
The InChIKey is GSQAAJDZGMHQTP-GORDUTHDSA-N. The full InChI is InChI=1S/C11H11IO2/c1-14-11-6-3-9(4-7-11)2-5-10(13)8-12/h2-7H,8H2,1H3/b5-2+.
What are the key properties of (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one?
(E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one has a molecular weight of 302.11 g/mol, XLogP of 2.71, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-iodo-4-(4-methoxyphenyl)but-3-en-2-one is sourced from PubChem (CID 102521319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).