CID 163750901

C20H27INO3- — CID 163750901

IUPAC—
SMILESCC(C)(C)OC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27INO3/c1-19(2,3)25-18(24)22-17-10-13-7-8-14(23)11-16(13)20(12-21-22)9-5-4-6-15(17)20/h7-8,11,15,17,23H,4-6,9-10,12H2,1-3H3/q-1/t15-,17+,20+/m1/s1
InChIKeySTYGQOOKKWXRBH-SYNHAJSKSA-N
MW456.34 g/mol
LogP1.00
Rot. Bonds

About CID 163750901

CID 163750901 (PubChem CID 163750901) has the molecular formula C20H27INO3- and a molecular weight of 456.34 g/mol.

Molecular Properties

Compound NameCID 163750901
PubChem CID163750901
Molecular FormulaC20H27INO3-
Molecular Weight456.34 g/mol
Exact Mass456.10
IUPAC Name—
SMILESCC(C)(C)OC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13
InChIInChI=1S/C20H27INO3/c1-19(2,3)25-18(24)22-17-10-13-7-8-14(23)11-16(13)20(12-21-22)9-5-4-6-15(17)20/h7-8,11,15,17,23H,4-6,9-10,12H2,1-3H3/q-1/t15-,17+,20+/m1/s1
InChIKeySTYGQOOKKWXRBH-SYNHAJSKSA-N
XLogP1.00
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.34
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 163750901?
The IUPAC name of CID 163750901 (CID 163750901) is not available.
What is the SMILES notation for CID 163750901?
The canonical SMILES for CID 163750901 is CC(C)(C)OC(=O)N1[I-]C[C@@]23CCCC[C@@H]2[C@@H]1Cc1ccc(O)cc13.
What is the InChIKey of CID 163750901?
The InChIKey is STYGQOOKKWXRBH-SYNHAJSKSA-N. The full InChI is InChI=1S/C20H27INO3/c1-19(2,3)25-18(24)22-17-10-13-7-8-14(23)11-16(13)20(12-21-22)9-5-4-6-15(17)20/h7-8,11,15,17,23H,4-6,9-10,12H2,1-3H3/q-1/t15-,17+,20+/m1/s1.
What are the key properties of CID 163750901?
CID 163750901 has a molecular weight of 456.34 g/mol, XLogP of 1.00, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163750901 is sourced from PubChem (CID 163750901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).