cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

C15H17IO3 — CID 90476300

IUPACcis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H17IO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m1/s1
InChIKeyPBRAGIZIEINLNK-YPMHNXCESA-N
MW372.20 g/mol
LogP3.76
Rot. Bonds4

About cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (PubChem CID 90476300) has the molecular formula C15H17IO3 and a molecular weight of 372.20 g/mol. Its IUPAC name is cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
PubChem CID90476300
Molecular FormulaC15H17IO3
Molecular Weight372.20 g/mol
Exact Mass372.02
IUPAC Namecis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
SMILESO=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1ccc(I)cc1
InChIInChI=1S/C15H17IO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m1/s1
InChIKeyPBRAGIZIEINLNK-YPMHNXCESA-N
XLogP3.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.20
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411634
cis-(1R,2S)-2-[2-(4-chlorophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 24722531
2-[2-(4-bromophenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411629
2-[(1R,2S)-2-benzoylcyclohexyl]-1-phenylethanone
CID 15890035
2-[(1S,2R)-2-benzoylcyclohexyl]-1-phenylethanone
CID 11289756
cis-(1S,2R)-2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 91654759
2-[2-(3-methylphenyl)-2-oxoethyl]cyclopentane-1-carboxylic acid
CID 53411627
2-[2-(2-nitrophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid
CID 53411640
cis-(1R,2S)-2-benzylcyclohexane-1-carboxylic acid
CID 71363465
cis-(1S,2R)-2-[(4-iodophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 7312287
1-(4-iodophenyl)-2-(2-methylpiperidin-1-yl)ethanone
CID 43228407
2-(2-ethynylcyclohexyl)-1-phenylethanone
CID 163207268

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid (CID 90476300) is cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is O=C(C[C@H]1CCCC[C@@H]1C(=O)O)c1ccc(I)cc1.
What is the InChIKey of cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
The InChIKey is PBRAGIZIEINLNK-YPMHNXCESA-N. The full InChI is InChI=1S/C15H17IO3/c16-12-7-5-10(6-8-12)14(17)9-11-3-1-2-4-13(11)15(18)19/h5-8,11,13H,1-4,9H2,(H,18,19)/t11-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid has a molecular weight of 372.20 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[2-(4-iodophenyl)-2-oxoethyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 90476300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).