CID 163587098

C21H24IO3- — CID 163587098

IUPAC—
SMILESC=CC(=O)OCC[I-](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24IO3/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3/q-1
InChIKeyWYERFVNNTPDXCE-UHFFFAOYSA-N
MW451.32 g/mol
LogP0.57
Rot. Bonds8

About CID 163587098

CID 163587098 (PubChem CID 163587098) has the molecular formula C21H24IO3- and a molecular weight of 451.32 g/mol.

Molecular Properties

Compound NameCID 163587098
PubChem CID163587098
Molecular FormulaC21H24IO3-
Molecular Weight451.32 g/mol
Exact Mass451.08
IUPAC Name—
SMILESC=CC(=O)OCC[I-](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1
InChIInChI=1S/C21H24IO3/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3/q-1
InChIKeyWYERFVNNTPDXCE-UHFFFAOYSA-N
XLogP0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 50.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-benzoylphenyl)ethyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium bromide
CID 161195215
2-(4-benzylphenyl)ethyl prop-2-enoate
CID 18316835
bis((4-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium);prop-2-enoate;bromide
CID 143427879
[4-[4-(prop-2-enoyloxymethyl)benzoyl]phenyl]methyl prop-2-enoate
CID 171722962
3-(4-benzoylphenoxy)carbonyloxypropyl prop-2-enoate
CID 22892324
(4-methoxyphenyl)-phenylmethanone;trimethyl(2-prop-2-enoyloxyethyl)azanium;bromide
CID 23037628
(4-benzoylphenyl)methyl-methyl-(prop-2-enoyloxymethyl)azanium nitrate
CID 139637407
(3-benzoylphenyl)methyl-dimethyl-(2-prop-2-enoyloxyethyl)azanium
CID 23037627
[4-[(dimethylamino)methyl]phenyl]-phenylmethanone;prop-2-enoic acid;hydrochloride
CID 175497028
2-[2-[1-[2-(4-benzoylphenoxy)ethoxy]ethoxy]ethoxy]ethyl prop-2-enoate
CID 134268276
[4-(N-(4-benzoylphenyl)-4-ethenylanilino)phenyl]methyl prop-2-enoate
CID 59935411
benzoic acid;3-hydroxypropyl prop-2-enoate
CID 161094010

Frequently Asked Questions

What is the IUPAC name of CID 163587098?
The IUPAC name of CID 163587098 (CID 163587098) is not available.
What is the SMILES notation for CID 163587098?
The canonical SMILES for CID 163587098 is C=CC(=O)OCC[I-](C)(C)Cc1ccc(C(=O)c2ccccc2)cc1.
What is the InChIKey of CID 163587098?
The InChIKey is WYERFVNNTPDXCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24IO3/c1-4-20(23)25-15-14-22(2,3)16-17-10-12-19(13-11-17)21(24)18-8-6-5-7-9-18/h4-13H,1,14-16H2,2-3H3/q-1.
What are the key properties of CID 163587098?
CID 163587098 has a molecular weight of 451.32 g/mol, XLogP of 0.57, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163587098 is sourced from PubChem (CID 163587098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).