2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one

C31H29IO6 — CID 142730264

IUPAC2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one
SMILESO=c1c(-c2cccc(OC3CCCCO3)c2)c(-c2ccc(I)cc2)oc2ccc(OC3CCCCO3)cc12
InChIInChI=1S/C31H29IO6/c32-22-12-10-20(11-13-22)31-29(21-6-5-7-23(18-21)36-27-8-1-3-16-34-27)30(33)25-19-24(14-15-26(25)38-31)37-28-9-2-4-17-35-28/h5-7,10-15,18-19,27-28H,1-4,8-9,16-17H2
InChIKeyTWFBLQWXTDXODY-UHFFFAOYSA-N
MW624.47 g/mol
LogP7.54
Rot. Bonds6

About 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one

2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one (PubChem CID 142730264) has the molecular formula C31H29IO6 and a molecular weight of 624.47 g/mol. Its IUPAC name is 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one.

Molecular Properties

Compound Name2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one
PubChem CID142730264
Molecular FormulaC31H29IO6
Molecular Weight624.47 g/mol
Exact Mass624.10
IUPAC Name2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one
SMILESO=c1c(-c2cccc(OC3CCCCO3)c2)c(-c2ccc(I)cc2)oc2ccc(OC3CCCCO3)cc12
InChIInChI=1S/C31H29IO6/c32-22-12-10-20(11-13-22)31-29(21-6-5-7-23(18-21)36-27-8-1-3-16-34-27)30(33)25-19-24(14-15-26(25)38-31)37-28-9-2-4-17-35-28/h5-7,10-15,18-19,27-28H,1-4,8-9,16-17H2
InChIKeyTWFBLQWXTDXODY-UHFFFAOYSA-N
XLogP7.54
TPSA67.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.47
LogP ≤ 57.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-2-one
CID 121409860
3-iodo-7-(oxan-2-yloxy)chromen-4-one
CID 16756484
4-[3-(oxan-2-yloxy)phenyl]benzamide
CID 139985514
(2R)-2-(4-phenylphenoxy)oxane
CID 95989396
2-(4-fluorophenyl)-N-methyl-5-[4-(oxan-2-yloxy)phenyl]-1-benzofuran-3-carboxamide
CID 59275605
2-(3-bromophenoxy)oxane
CID 5067264
5-(oxan-2-yloxy)-1-benzofuran
CID 67340749
2-[2-(oxan-2-yloxy)ethoxy]xanthen-9-one
CID 10830997
2-(3,4-dimethylphenoxy)oxane
CID 10987441
6-(oxan-2-yloxy)-3H-1,3-benzoxazol-2-one
CID 59543394
3,8-bis[[(2R)-oxan-2-yl]oxy]benzo[c]cinnoline
CID 124863691
N-[[2-chloro-4-(oxan-2-yloxy)phenyl]methyl]-4-iodoaniline
CID 22137418

Frequently Asked Questions

What is the IUPAC name of 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one?
The IUPAC name of 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one (CID 142730264) is 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one.
What is the SMILES notation for 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one?
The canonical SMILES for 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one is O=c1c(-c2cccc(OC3CCCCO3)c2)c(-c2ccc(I)cc2)oc2ccc(OC3CCCCO3)cc12.
What is the InChIKey of 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one?
The InChIKey is TWFBLQWXTDXODY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29IO6/c32-22-12-10-20(11-13-22)31-29(21-6-5-7-23(18-21)36-27-8-1-3-16-34-27)30(33)25-19-24(14-15-26(25)38-31)37-28-9-2-4-17-35-28/h5-7,10-15,18-19,27-28H,1-4,8-9,16-17H2.
What are the key properties of 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one?
2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one has a molecular weight of 624.47 g/mol, XLogP of 7.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-iodophenyl)-6-(oxan-2-yloxy)-3-[3-(oxan-2-yloxy)phenyl]chromen-4-one is sourced from PubChem (CID 142730264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).