ethyl 2-(4-iodophenyl)oxane-3-carboxylate

C14H17IO3 — CID 90920875

IUPACethyl 2-(4-iodophenyl)oxane-3-carboxylate
SMILESCCOC(=O)C1CCCOC1c1ccc(I)cc1
InChIInChI=1S/C14H17IO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3
InChIKeyVPVIGMMOEWEROU-UHFFFAOYSA-N
MW360.19 g/mol
LogP3.32
Rot. Bonds3

About ethyl 2-(4-iodophenyl)oxane-3-carboxylate

ethyl 2-(4-iodophenyl)oxane-3-carboxylate (PubChem CID 90920875) has the molecular formula C14H17IO3 and a molecular weight of 360.19 g/mol. Its IUPAC name is ethyl 2-(4-iodophenyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-iodophenyl)oxane-3-carboxylate
PubChem CID90920875
Molecular FormulaC14H17IO3
Molecular Weight360.19 g/mol
Exact Mass360.02
IUPAC Nameethyl 2-(4-iodophenyl)oxane-3-carboxylate
SMILESCCOC(=O)C1CCCOC1c1ccc(I)cc1
InChIInChI=1S/C14H17IO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3
InChIKeyVPVIGMMOEWEROU-UHFFFAOYSA-N
XLogP3.32
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.19
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-iodophenyl)oxane-4-carboxylate
CID 67310603
ethyl (2R,3S)-2-propan-2-yloxane-3-carboxylate
CID 98010252
ethyl (2S)-2-phenylcyclohexane-1-carboxylate
CID 101094608
N-(2-amino-2-ethylbutyl)-2-(4-methylphenyl)oxane-3-carboxamide
CID 119640603
ethyl 2-(oxan-2-yl)-5-phenyl-1,2-oxazolidine-4-carboxylate
CID 10946681
N-[(2S)-1-aminopropan-2-yl]-2-(4-methylphenyl)oxane-3-carboxamide
CID 120508179
2-[[(2S,3S)-2-(4-methylphenyl)oxane-3-carbonyl]amino]acetic acid
CID 125151438
2-O-benzyl 1-O-ethyl cyclohexane-1,2-dicarboxylate
CID 138567000
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252
N-[2-(methylamino)propyl]-2-(4-methylphenyl)oxane-3-carboxamide;hydrochloride
CID 120830094
(2R,3R)-2-phenyl-3-prop-1-en-2-yloxane
CID 134858494
trans-ethyl (1R,2R)-2-hydroxycyclohexane-1-carboxylate
CID 1268212

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-iodophenyl)oxane-3-carboxylate?
The IUPAC name of ethyl 2-(4-iodophenyl)oxane-3-carboxylate (CID 90920875) is ethyl 2-(4-iodophenyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl 2-(4-iodophenyl)oxane-3-carboxylate?
The canonical SMILES for ethyl 2-(4-iodophenyl)oxane-3-carboxylate is CCOC(=O)C1CCCOC1c1ccc(I)cc1.
What is the InChIKey of ethyl 2-(4-iodophenyl)oxane-3-carboxylate?
The InChIKey is VPVIGMMOEWEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IO3/c1-2-17-14(16)12-4-3-9-18-13(12)10-5-7-11(15)8-6-10/h5-8,12-13H,2-4,9H2,1H3.
What are the key properties of ethyl 2-(4-iodophenyl)oxane-3-carboxylate?
ethyl 2-(4-iodophenyl)oxane-3-carboxylate has a molecular weight of 360.19 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-iodophenyl)oxane-3-carboxylate is sourced from PubChem (CID 90920875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).