CID 163902651

C22H32IO2- — CID 163902651

IUPAC—
SMILESCc1ccc(C(O)c2ccc(OCCCCC[I-](C)(C)C)cc2)cc1
InChIInChI=1S/C22H32IO2/c1-18-8-10-19(11-9-18)22(24)20-12-14-21(15-13-20)25-17-7-5-6-16-23(2,3)4/h8-15,22,24H,5-7,16-17H2,1-4H3/q-1
InChIKeyJJOOSKKFGUXAER-UHFFFAOYSA-N
MW455.40 g/mol
LogP1.68
Rot. Bonds9

About CID 163902651

CID 163902651 (PubChem CID 163902651) has the molecular formula C22H32IO2- and a molecular weight of 455.40 g/mol.

Molecular Properties

Compound NameCID 163902651
PubChem CID163902651
Molecular FormulaC22H32IO2-
Molecular Weight455.40 g/mol
Exact Mass455.15
IUPAC Name—
SMILESCc1ccc(C(O)c2ccc(OCCCCC[I-](C)(C)C)cc2)cc1
InChIInChI=1S/C22H32IO2/c1-18-8-10-19(11-9-18)22(24)20-12-14-21(15-13-20)25-17-7-5-6-16-23(2,3)4/h8-15,22,24H,5-7,16-17H2,1-4H3/q-1
InChIKeyJJOOSKKFGUXAER-UHFFFAOYSA-N
XLogP1.68
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.40
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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11-(4-methylphenoxy)undecan-1-ol
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[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
3-(4-methylphenoxy)propoxy-phenylmethanol
CID 57023348
ethyl 2-(4-heptoxyphenyl)-2-(4-methylphenyl)acetate
CID 54086655
1-(9-bromononoxy)-4-methylbenzene
CID 105343245
1-(11-bromoundecoxy)-4-methylbenzene
CID 67541191
1-ethenyl-4-[11-(4-methylphenoxy)undecoxy]benzene
CID 70667681
1-ethoxy-4-[4-(4-methylphenoxy)butoxy]benzene
CID 2283416
bis[6-[6-(4-methylphenoxy)hexoxy]-6-oxohexyl] butanedioate
CID 58027900
(1R)-1-(4-octoxyphenyl)ethanol
CID 55223040

Frequently Asked Questions

What is the IUPAC name of CID 163902651?
The IUPAC name of CID 163902651 (CID 163902651) is not available.
What is the SMILES notation for CID 163902651?
The canonical SMILES for CID 163902651 is Cc1ccc(C(O)c2ccc(OCCCCC[I-](C)(C)C)cc2)cc1.
What is the InChIKey of CID 163902651?
The InChIKey is JJOOSKKFGUXAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32IO2/c1-18-8-10-19(11-9-18)22(24)20-12-14-21(15-13-20)25-17-7-5-6-16-23(2,3)4/h8-15,22,24H,5-7,16-17H2,1-4H3/q-1.
What are the key properties of CID 163902651?
CID 163902651 has a molecular weight of 455.40 g/mol, XLogP of 1.68, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163902651 is sourced from PubChem (CID 163902651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).