CID 162782067

C13H17INO4 — CID 162782067

IUPAC—
SMILESCc1ccc(C(I)C(=O)OCCN([O])CCO)cc1
InChIInChI=1S/C13H17INO4/c1-10-2-4-11(5-3-10)12(14)13(17)19-9-7-15(18)6-8-16/h2-5,12,16H,6-9H2,1H3
InChIKeySSFZOGUONPVBAI-UHFFFAOYSA-N
MW378.19 g/mol
LogP1.65
Rot. Bonds7

About CID 162782067

CID 162782067 (PubChem CID 162782067) has the molecular formula C13H17INO4 and a molecular weight of 378.19 g/mol.

Molecular Properties

Compound NameCID 162782067
PubChem CID162782067
Molecular FormulaC13H17INO4
Molecular Weight378.19 g/mol
Exact Mass378.02
IUPAC Name—
SMILESCc1ccc(C(I)C(=O)OCCN([O])CCO)cc1
InChIInChI=1S/C13H17INO4/c1-10-2-4-11(5-3-10)12(14)13(17)19-9-7-15(18)6-8-16/h2-5,12,16H,6-9H2,1H3
InChIKeySSFZOGUONPVBAI-UHFFFAOYSA-N
XLogP1.65
TPSA69.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[N-[2-(2-iodopropanoyloxy)ethyl]-4-methylanilino]ethyl 2-iodopropanoate
CID 162508887
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119
2-hydroxyethyl N-[(1R)-1-(4-methylphenyl)ethyl]carbamate
CID 81357175
2-(2-hydroxyethoxy)-2-(4-methylphenyl)acetic acid
CID 83224145
2-[2-hydroxyethoxy-(4-methylphenyl)methoxy]ethanol
CID 129088325
2-[[2-amino-1-(4-methylphenyl)propyl]-propan-2-ylamino]ethanol
CID 55016801
CID 162782190
CID 162782190
2-amino-N-(2-hydroxyethyl)-2-(4-methylphenyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 106312218
2-amino-N,N-bis(2-methoxyethyl)-2-(4-methylphenyl)acetamide;hydrochloride
CID 120666531
pentyl 2-(4-methylphenyl)propanoate
CID 155662339
2-[N-(2-carbamoyloxyethyl)-4-methylanilino]ethyl carbamate
CID 29550
ethyl 2-fluoro-2-(4-methylphenyl)acetate
CID 15712195

Frequently Asked Questions

What is the IUPAC name of CID 162782067?
The IUPAC name of CID 162782067 (CID 162782067) is not available.
What is the SMILES notation for CID 162782067?
The canonical SMILES for CID 162782067 is Cc1ccc(C(I)C(=O)OCCN([O])CCO)cc1.
What is the InChIKey of CID 162782067?
The InChIKey is SSFZOGUONPVBAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17INO4/c1-10-2-4-11(5-3-10)12(14)13(17)19-9-7-15(18)6-8-16/h2-5,12,16H,6-9H2,1H3.
What are the key properties of CID 162782067?
CID 162782067 has a molecular weight of 378.19 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162782067 is sourced from PubChem (CID 162782067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).