(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one

C18H15IO2 — CID 6012425

IUPAC(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)CCCO2)c1ccc(I)cc1
InChIInChI=1S/C18H15IO2/c19-16-7-5-14(6-8-16)17(20)9-3-13-4-10-18-15(12-13)2-1-11-21-18/h3-10,12H,1-2,11H2/b9-3+
InChIKeyHNTNHXIHDAJSER-YCRREMRBSA-N
MW390.22 g/mol
LogP4.51
Rot. Bonds3

About (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one

(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one (PubChem CID 6012425) has the molecular formula C18H15IO2 and a molecular weight of 390.22 g/mol. Its IUPAC name is (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one
PubChem CID6012425
Molecular FormulaC18H15IO2
Molecular Weight390.22 g/mol
Exact Mass390.01
IUPAC Name(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc2c(c1)CCCO2)c1ccc(I)cc1
InChIInChI=1S/C18H15IO2/c19-16-7-5-14(6-8-16)17(20)9-3-13-4-10-18-15(12-13)2-1-11-21-18/h3-10,12H,1-2,11H2/b9-3+
InChIKeyHNTNHXIHDAJSER-YCRREMRBSA-N
XLogP4.51
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.22
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-3-(2,3-dihydro-1-benzofuran-5-yl)-1-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 156783239
3-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(4-hydroxypiperidin-1-yl)phenyl]prop-2-en-1-one
CID 111337709
3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 74868098
6-(2-nitroethenyl)-3,4-dihydro-2H-chromene
CID 3290864
(E)-3-(4-fluorophenyl)-1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)prop-2-en-1-one
CID 6248752
(E)-3-(4-chlorophenyl)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-en-1-one
CID 8831867
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(4-phenylphenyl)prop-2-en-1-one
CID 4552324
6-ethenyl-3,4-dihydro-2H-chromene
CID 23503811
fluoro (E)-3-(2,3-dihydro-1-benzofuran-5-yl)prop-2-enoate
CID 143200425
3,4-dihydro-2H-chromen-6-yl-(5-iodothiophen-3-yl)methanone
CID 79685466
(E)-1-(2,3,4,5,6,7-hexahydro-1,8-benzodioxecin-10-yl)-3-phenylprop-2-en-1-one
CID 6025416
(E)-3-(3-hydroxyphenyl)-1-(4-iodophenyl)prop-2-en-1-one
CID 9448445

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one (CID 6012425) is (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc2c(c1)CCCO2)c1ccc(I)cc1.
What is the InChIKey of (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one?
The InChIKey is HNTNHXIHDAJSER-YCRREMRBSA-N. The full InChI is InChI=1S/C18H15IO2/c19-16-7-5-14(6-8-16)17(20)9-3-13-4-10-18-15(12-13)2-1-11-21-18/h3-10,12H,1-2,11H2/b9-3+.
What are the key properties of (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one?
(E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one has a molecular weight of 390.22 g/mol, XLogP of 4.51, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dihydro-2H-chromen-6-yl)-1-(4-iodophenyl)prop-2-en-1-one is sourced from PubChem (CID 6012425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).