[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate

C19H23IO4 — CID 126556606

IUPAC[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
SMILESCCOC(C)Oc1ccc2cc(OC(=O)C(C)(I)CC)ccc2c1
InChIInChI=1S/C19H23IO4/c1-5-19(4,20)18(21)24-17-10-8-14-11-16(9-7-15(14)12-17)23-13(3)22-6-2/h7-13H,5-6H2,1-4H3
InChIKeyNWUQBSDCKPYKLX-UHFFFAOYSA-N
MW442.29 g/mol
LogP5.11
Rot. Bonds7

About [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate

[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate (PubChem CID 126556606) has the molecular formula C19H23IO4 and a molecular weight of 442.29 g/mol. Its IUPAC name is [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate.

Molecular Properties

Compound Name[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
PubChem CID126556606
Molecular FormulaC19H23IO4
Molecular Weight442.29 g/mol
Exact Mass442.06
IUPAC Name[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate
SMILESCCOC(C)Oc1ccc2cc(OC(=O)C(C)(I)CC)ccc2c1
InChIInChI=1S/C19H23IO4/c1-5-19(4,20)18(21)24-17-10-8-14-11-16(9-7-15(14)12-17)23-13(3)22-6-2/h7-13H,5-6H2,1-4H3
InChIKeyNWUQBSDCKPYKLX-UHFFFAOYSA-N
XLogP5.11
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.29
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate with MolForge

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Related Compounds

4-(2-iodo-2-methylbutanoyl)oxybenzoic acid
CID 129121479
1,4-bis(1-ethoxyethoxy)benzene
CID 10934047
1-[1,1-bis[4-(1-ethoxyethoxy)phenyl]ethyl]-4-(1-ethoxyethoxy)benzene
CID 22726285
tert-butyl 3,3-bis[4-(1-ethoxyethoxy)phenyl]-2-hydroxypropanoate
CID 54137263
(6-hydroxynaphthalen-2-yl) 2,2-dimethylbutanoate;(6-hydroxynaphthalen-2-yl) 2-methylbutanoate
CID 161424798
1-O-ethyl 3-O-naphthalen-2-yl 2,2-diethylpropanedioate
CID 91708061
2-butan-2-yl-6-(1-ethoxyethoxy)naphthalene;2-butan-2-yl-6-[(2-methylpropan-2-yl)oxy]naphthalene;tert-butyl 6-butan-2-ylnaphthalene-2-carboxylate
CID 162061271
4-(1-ethoxyethoxy)aniline
CID 139920192
[3-(1-ethoxyethoxy)phenyl]boronic acid
CID 23148193
4-[[4-(1-ethoxyethoxy)phenyl]methyl]phenol
CID 23546598
1,3-bis[2-[4-(1-ethoxyethoxy)phenyl]propan-2-yl]benzene
CID 90815558
1,4-bis[bis[4-(1-ethoxyethoxy)phenyl]methyl]benzene
CID 90276539

Frequently Asked Questions

What is the IUPAC name of [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate?
The IUPAC name of [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate (CID 126556606) is [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate.
What is the SMILES notation for [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate?
The canonical SMILES for [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate is CCOC(C)Oc1ccc2cc(OC(=O)C(C)(I)CC)ccc2c1.
What is the InChIKey of [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate?
The InChIKey is NWUQBSDCKPYKLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23IO4/c1-5-19(4,20)18(21)24-17-10-8-14-11-16(9-7-15(14)12-17)23-13(3)22-6-2/h7-13H,5-6H2,1-4H3.
What are the key properties of [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate?
[6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate has a molecular weight of 442.29 g/mol, XLogP of 5.11, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(1-ethoxyethoxy)naphthalen-2-yl] 2-iodo-2-methylbutanoate is sourced from PubChem (CID 126556606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).