[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate

C19H22INO4 — CID 162509514

IUPAC[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)C(C)(C)I)c2ccccc12
InChIInChI=1S/C19H22INO4/c1-18(2,3)25-17(23)21-14-10-11-15(24-16(22)19(4,5)20)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,23)
InChIKeyFMWFAHJVXWAIGH-UHFFFAOYSA-N
MW455.29 g/mol
LogP5.31
Rot. Bonds3

About [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate

[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate (PubChem CID 162509514) has the molecular formula C19H22INO4 and a molecular weight of 455.29 g/mol. Its IUPAC name is [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate.

Molecular Properties

Compound Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate
PubChem CID162509514
Molecular FormulaC19H22INO4
Molecular Weight455.29 g/mol
Exact Mass455.06
IUPAC Name[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate
SMILESCC(C)(C)OC(=O)Nc1ccc(OC(=O)C(C)(C)I)c2ccccc12
InChIInChI=1S/C19H22INO4/c1-18(2,3)25-17(23)21-14-10-11-15(24-16(22)19(4,5)20)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,23)
InChIKeyFMWFAHJVXWAIGH-UHFFFAOYSA-N
XLogP5.31
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.29
LogP ≤ 55.31
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[4-(cyanomethoxy)naphthalen-1-yl]carbamate
CID 59553417
tert-butyl N-[4-(6-chloropyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 86711521
tert-butyl N-(4-nitronaphthalen-1-yl)carbamate
CID 15544597
tert-butyl N-[4-(3-chloropropoxy)naphthalen-1-yl]carbamate;4-(3-chloropropoxy)naphthalen-1-amine
CID 157060860
tert-butyl N-[4-(6-methylpyrimidin-4-yl)oxynaphthalen-1-yl]carbamate
CID 144573046
1,1-difluoro-2-[4-(2-iodo-2-methylpropanoyl)oxynaphthalen-1-yl]oxy-2-oxoethanesulfonic acid
CID 168852817
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 3-fluoro-5-piperidin-1-ylbenzoate
CID 90735872
tert-butyl N-[4-[2-(aminomethyl)-6-methylpyrimidin-4-yl]oxynaphthalen-1-yl]carbamate
CID 20768855
tert-butyl N-[4-[(8-oxo-7,9-dihydropurin-6-yl)oxy]naphthalen-1-yl]carbamate
CID 140610210
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
tert-butyl N-[4-[(E)-2-pyridin-4-ylethenyl]naphthalen-1-yl]carbamate
CID 142008030
tert-butyl N-(1-benzothiophen-3-yl)carbamate
CID 13182768

Frequently Asked Questions

What is the IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate?
The IUPAC name of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate (CID 162509514) is [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate.
What is the SMILES notation for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate?
The canonical SMILES for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate is CC(C)(C)OC(=O)Nc1ccc(OC(=O)C(C)(C)I)c2ccccc12.
What is the InChIKey of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate?
The InChIKey is FMWFAHJVXWAIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22INO4/c1-18(2,3)25-17(23)21-14-10-11-15(24-16(22)19(4,5)20)13-9-7-6-8-12(13)14/h6-11H,1-5H3,(H,21,23).
What are the key properties of [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate?
[4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate has a molecular weight of 455.29 g/mol, XLogP of 5.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl] 2-iodo-2-methylpropanoate is sourced from PubChem (CID 162509514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).