5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane

C23H31I2NO4 — CID 158050568

IUPAC5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
SMILESC.COc1cc(C(C)C)c(O)cc1I.COc1cc(C(C)C)c(OCC#N)cc1I
InChIInChI=1S/C12H14INO2.C10H13IO2.CH4/c1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-6(2)7-4-10(13-3)8(11)5-9(7)12;/h6-8H,5H2,1-3H3;4-6,12H,1-3H3;1H4
InChIKeyFJKTYYFCMDKACR-UHFFFAOYSA-N
MW639.31 g/mol
LogP7.09
Rot. Bonds6

About 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane

5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane (PubChem CID 158050568) has the molecular formula C23H31I2NO4 and a molecular weight of 639.31 g/mol. Its IUPAC name is 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane.

Molecular Properties

Compound Name5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
PubChem CID158050568
Molecular FormulaC23H31I2NO4
Molecular Weight639.31 g/mol
Exact Mass639.03
IUPAC Name5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane
SMILESC.COc1cc(C(C)C)c(O)cc1I.COc1cc(C(C)C)c(OCC#N)cc1I
InChIInChI=1S/C12H14INO2.C10H13IO2.CH4/c1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-6(2)7-4-10(13-3)8(11)5-9(7)12;/h6-8H,5H2,1-3H3;4-6,12H,1-3H3;1H4
InChIKeyFJKTYYFCMDKACR-UHFFFAOYSA-N
XLogP7.09
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.31
LogP ≤ 57.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1,4-diiodo-2-methoxy-5-methylbenzene;2-(2,5-diiodo-4-methylphenoxy)acetonitrile
CID 158897966
2-(4-methoxy-5-nitro-2-propan-2-ylphenoxy)acetonitrile
CID 59598723
2-(4-fluoro-2-propan-2-ylphenoxy)acetonitrile
CID 129178506
4-iodo-2,5-dimethoxyphenol
CID 10850321
5-ethynyl-4-methoxy-2-propan-2-ylphenol
CID 130034854
2-(2-hydroxy-4-methoxyphenoxy)acetonitrile
CID 130057675
2-(1,3-dimethyl-6-propan-2-ylindol-5-yl)oxyacetonitrile
CID 157432602
2-[(1-methyl-2-oxo-5-propan-2-yl-4-pyridinyl)oxy]acetonitrile
CID 146972618
2-(4-methoxy-2-methyl-5-propan-2-ylphenyl)sulfanylacetonitrile
CID 116853795
5-(5-iodo-4-methoxy-2-propan-2-ylphenyl)peroxypyrimidine-2,4-diamine
CID 87725645
2-[4-(bromomethyl)-2,6-dimethoxyphenoxy]acetonitrile
CID 43516832
2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)acetonitrile;(E)-2-(5-chloro-4-methyl-2-propan-2-ylphenoxy)-3-methoxyprop-2-enenitrile
CID 162031098

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane?
The IUPAC name of 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane (CID 158050568) is 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane.
What is the SMILES notation for 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane?
The canonical SMILES for 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane is C.COc1cc(C(C)C)c(O)cc1I.COc1cc(C(C)C)c(OCC#N)cc1I.
What is the InChIKey of 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane?
The InChIKey is FJKTYYFCMDKACR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14INO2.C10H13IO2.CH4/c1-8(2)9-6-12(15-3)10(13)7-11(9)16-5-4-14;1-6(2)7-4-10(13-3)8(11)5-9(7)12;/h6-8H,5H2,1-3H3;4-6,12H,1-3H3;1H4.
What are the key properties of 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane?
5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane has a molecular weight of 639.31 g/mol, XLogP of 7.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-methoxy-2-propan-2-ylphenol;2-(5-iodo-4-methoxy-2-propan-2-ylphenoxy)acetonitrile;methane is sourced from PubChem (CID 158050568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).