(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

C17H13IO4 — CID 9448452

IUPAC(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(I)cc2)cc2c1OCO2
InChIInChI=1S/C17H13IO4/c1-20-15-8-11(9-16-17(15)22-10-21-16)2-7-14(19)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3/b7-2+
InChIKeyCDZDNAAEFSSJGB-FARCUNLSSA-N
MW408.19 g/mol
LogP3.92
Rot. Bonds4

About (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one

(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (PubChem CID 9448452) has the molecular formula C17H13IO4 and a molecular weight of 408.19 g/mol. Its IUPAC name is (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
PubChem CID9448452
Molecular FormulaC17H13IO4
Molecular Weight408.19 g/mol
Exact Mass407.99
IUPAC Name(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
SMILESCOc1cc(/C=C/C(=O)c2ccc(I)cc2)cc2c1OCO2
InChIInChI=1S/C17H13IO4/c1-20-15-8-11(9-16-17(15)22-10-21-16)2-7-14(19)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3/b7-2+
InChIKeyCDZDNAAEFSSJGB-FARCUNLSSA-N
XLogP3.92
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.19
LogP ≤ 53.92
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'}

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Related Compounds

(E)-1-(3,4-dimethylphenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8858255
1-(4-fluorophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 71835331
(E)-1-[4-(dimethylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685229
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 8856897
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-(2-methylphenyl)prop-2-en-1-one
CID 9448365
(E)-4-(7-methoxy-1,3-benzodioxol-5-yl)-2-oxobut-3-enoic acid
CID 103200055
(E)-1-(7-methoxy-1,3-benzodioxol-5-yl)-3-(4-methoxyphenyl)prop-2-en-1-one
CID 166436406
(E)-1-[4-(5,6-dihydro-4H-1,3-thiazin-2-ylamino)phenyl]-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one
CID 8685800
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[4-(trifluoromethyl)phenyl]prop-2-en-1-one
CID 52643888
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-1-(4-propan-2-yloxyphenyl)prop-2-en-1-one
CID 31473603
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)-1-pyrrolidin-1-ylprop-2-en-1-one
CID 10880337
(E)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-enoic acid;pyrrolidine
CID 155093301

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one (CID 9448452) is (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is COc1cc(/C=C/C(=O)c2ccc(I)cc2)cc2c1OCO2.
What is the InChIKey of (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
The InChIKey is CDZDNAAEFSSJGB-FARCUNLSSA-N. The full InChI is InChI=1S/C17H13IO4/c1-20-15-8-11(9-16-17(15)22-10-21-16)2-7-14(19)12-3-5-13(18)6-4-12/h2-9H,10H2,1H3/b7-2+.
What are the key properties of (E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one?
(E)-1-(4-iodophenyl)-3-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one has a molecular weight of 408.19 g/mol, XLogP of 3.92, 4 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-(7-methoxy-1,3-benzodioxol-5-yl)prop-2-en-1-one is sourced from PubChem (CID 9448452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).