2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile

C22H21I2NO3 — CID 86184571

IUPAC2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile
SMILESCCCCCCCCOc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1
InChIInChI=1S/C22H21I2NO3/c1-2-3-4-5-6-7-10-27-14-8-9-15-17(13-25)16-12-18(23)21(26)20(24)22(16)28-19(15)11-14/h8-9,11-12H,2-7,10H2,1H3
InChIKeyCSYWWGPOHINWEG-UHFFFAOYSA-N
MW601.22 g/mol
LogP6.72
Rot. Bonds8

About 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile

2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile (PubChem CID 86184571) has the molecular formula C22H21I2NO3 and a molecular weight of 601.22 g/mol. Its IUPAC name is 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile.

Molecular Properties

Compound Name2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile
PubChem CID86184571
Molecular FormulaC22H21I2NO3
Molecular Weight601.22 g/mol
Exact Mass600.96
IUPAC Name2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile
SMILESCCCCCCCCOc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1
InChIInChI=1S/C22H21I2NO3/c1-2-3-4-5-6-7-10-27-14-8-9-15-17(13-25)16-12-18(23)21(26)20(24)22(16)28-19(15)11-14/h8-9,11-12H,2-7,10H2,1H3
InChIKeyCSYWWGPOHINWEG-UHFFFAOYSA-N
XLogP6.72
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.22
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2,4-diiodo-6-methoxy-3-oxoxanthene-9-carbonitrile
CID 86184565
7,17-dihexoxy-10,20-dioxapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1(13),2,4(9),5,7,11,14(19),15,17-nonaene
CID 102053272
3,8-dioctoxybenzo[c]chromen-6-one
CID 150150540
2,3-dimethyl-7-pentoxychromen-4-one
CID 86159504
4-amino-7-butoxychromen-2-one
CID 175494716
6-butoxy-2-methyl-4-oxo-1H-quinoline-3-carbonitrile
CID 82245502
3-benzyl-2-methyl-7-pentoxychromen-4-one
CID 86159473
3-(4-hydroxy-3-octoxy-2-oxochromen-7-yl)oxypropyl acetate
CID 54694186
3-hexoxy-4-hydroxy-7-methoxychromen-2-one
CID 54694152
6,19-diheptoxypentacyclo[12.8.0.02,11.03,8.017,22]docosa-1,3(8),4,6,11,13,17(22),18,20-nonaene-12,13-dicarbonitrile
CID 142316272
3,6-bis[2-(propylamino)ethoxy]xanthen-9-one
CID 57439577
4-decoxy-3,7-bis[(E)-hex-3-enoxy]chromen-2-one
CID 19929786

Frequently Asked Questions

What is the IUPAC name of 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile?
The IUPAC name of 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile (CID 86184571) is 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile.
What is the SMILES notation for 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile?
The canonical SMILES for 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile is CCCCCCCCOc1ccc2c(C#N)c3cc(I)c(=O)c(I)c-3oc2c1.
What is the InChIKey of 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile?
The InChIKey is CSYWWGPOHINWEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21I2NO3/c1-2-3-4-5-6-7-10-27-14-8-9-15-17(13-25)16-12-18(23)21(26)20(24)22(16)28-19(15)11-14/h8-9,11-12H,2-7,10H2,1H3.
What are the key properties of 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile?
2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile has a molecular weight of 601.22 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diiodo-6-octoxy-3-oxoxanthene-9-carbonitrile is sourced from PubChem (CID 86184571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).