CID 171522843

C22H25INO- — CID 171522843

IUPAC—
SMILESCc1cc(C2=C[I-]C3(CCCC3)Oc3ccccc32)cnc1C(C)C
InChIInChI=1S/C22H25INO/c1-15(2)21-16(3)12-17(14-24-21)19-13-23-22(10-6-7-11-22)25-20-9-5-4-8-18(19)20/h4-5,8-9,12-15H,6-7,10-11H2,1-3H3/q-1
InChIKeyXASRJAXAZRSDNK-UHFFFAOYSA-N
MW446.35 g/mol
LogP2.65
Rot. Bonds2

About CID 171522843

CID 171522843 (PubChem CID 171522843) has the molecular formula C22H25INO- and a molecular weight of 446.35 g/mol.

Molecular Properties

Compound NameCID 171522843
PubChem CID171522843
Molecular FormulaC22H25INO-
Molecular Weight446.35 g/mol
Exact Mass446.10
IUPAC Name—
SMILESCc1cc(C2=C[I-]C3(CCCC3)Oc3ccccc32)cnc1C(C)C
InChIInChI=1S/C22H25INO/c1-15(2)21-16(3)12-17(14-24-21)19-13-23-22(10-6-7-11-22)25-20-9-5-4-8-18(19)20/h4-5,8-9,12-15H,6-7,10-11H2,1-3H3/q-1
InChIKeyXASRJAXAZRSDNK-UHFFFAOYSA-N
XLogP2.65
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.35
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[6-(difluoromethyl)-5-methyl-3-pyridinyl]spiro[1,3-benzoxazine-2,1'-cyclobutane]
CID 166132407
4-(5,6-dimethyl-3-pyridinyl)spiro[1,3-benzoxazine-2,3'-oxetane]
CID 171522755
5-[6-(difluoromethyl)-5-methyl-3-pyridinyl]-2,3-dimethyl-2,3-dihydro-1,4-benzoxazepine
CID 171619613
5-(2-methylphenyl)-N-propan-2-ylpyrimidin-2-amine
CID 116977237
trimethyl-(5-methyl-6-propan-2-yl-3-pyridinyl)silane
CID 154601779
3-(2-methylphenyl)-2-propan-2-ylpyridine
CID 90162287
N,4-dimethyl-5-(2-propan-2-ylphenyl)pyridin-2-amine
CID 130349705
2-methyl-4-(2-propan-2-ylphenyl)phenol
CID 22438316
2-(2,4-dimethyl-5-phenylphenyl)-5-methyl-4-propan-2-ylpyridine
CID 170364620
4-methyl-1-propan-2-ylspiro[5,7-dihydrocyclopenta[c]pyridine-6,1'-cyclopentane]
CID 144634359
spiro[chromeno[3,4-d]pyrimidine-5,1'-cyclohexane]-3-amine
CID 58233735
4-quinolin-3-ylspiro[1,3-benzoxazine-2,1'-cyclobutane]
CID 68993426

Frequently Asked Questions

What is the IUPAC name of CID 171522843?
The IUPAC name of CID 171522843 (CID 171522843) is not available.
What is the SMILES notation for CID 171522843?
The canonical SMILES for CID 171522843 is Cc1cc(C2=C[I-]C3(CCCC3)Oc3ccccc32)cnc1C(C)C.
What is the InChIKey of CID 171522843?
The InChIKey is XASRJAXAZRSDNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25INO/c1-15(2)21-16(3)12-17(14-24-21)19-13-23-22(10-6-7-11-22)25-20-9-5-4-8-18(19)20/h4-5,8-9,12-15H,6-7,10-11H2,1-3H3/q-1.
What are the key properties of CID 171522843?
CID 171522843 has a molecular weight of 446.35 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171522843 is sourced from PubChem (CID 171522843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).