[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid

C19H22ClIN2O3 — CID 138523941

IUPAC[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(OCc2ccccc2)c(Cl)nc1I)NC(=O)O
InChIInChI=1S/C19H22ClIN2O3/c1-19(2,3)15(22-18(24)25)10-13-9-14(16(20)23-17(13)21)26-11-12-7-5-4-6-8-12/h4-9,15,22H,10-11H2,1-3H3,(H,24,25)
InChIKeyJGLJVIZNQOGZGR-UHFFFAOYSA-N
MW488.75 g/mol
LogP5.14
Rot. Bonds6

About [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid

[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid (PubChem CID 138523941) has the molecular formula C19H22ClIN2O3 and a molecular weight of 488.75 g/mol. Its IUPAC name is [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
PubChem CID138523941
Molecular FormulaC19H22ClIN2O3
Molecular Weight488.75 g/mol
Exact Mass488.04
IUPAC Name[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
SMILESCC(C)(C)C(Cc1cc(OCc2ccccc2)c(Cl)nc1I)NC(=O)O
InChIInChI=1S/C19H22ClIN2O3/c1-19(2,3)15(22-18(24)25)10-13-9-14(16(20)23-17(13)21)26-11-12-7-5-4-6-8-12/h4-9,15,22H,10-11H2,1-3H3,(H,24,25)
InChIKeyJGLJVIZNQOGZGR-UHFFFAOYSA-N
XLogP5.14
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.75
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-[1-[6-chloro-2-iodo-5-(3-methoxypropoxy)-3-pyridinyl]-3,3-dimethylbutan-2-yl]-4-oxo-5-phenylmethoxypyridine-3-carboxylate
CID 175042193
[1-(5-formyl-2-iodophenyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 87909404
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
N-[2-chloro-6-(trifluoromethyl)-3-pyridinyl]-2-phenylmethoxybenzamide;ethane
CID 143892153
2-[(2-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylamino]-3-methylbutanoic acid
CID 66530734
N-tert-butyl-2-phenylmethoxybenzamide
CID 4946348
[1-(6-bromo-2-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid
CID 87536504
2-(2,5-dichloro-4-phenylmethoxyphenyl)acetic acid
CID 5002950
benzyl (2S)-3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-hydroxy-2-methylpropanoyl)amino]propanoate
CID 165117045
N-(5-chloro-2-methylphenyl)-2-phenylmethoxybenzamide
CID 4946400
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937

Frequently Asked Questions

What is the IUPAC name of [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The IUPAC name of [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid (CID 138523941) is [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid.
What is the SMILES notation for [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The canonical SMILES for [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid is CC(C)(C)C(Cc1cc(OCc2ccccc2)c(Cl)nc1I)NC(=O)O.
What is the InChIKey of [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
The InChIKey is JGLJVIZNQOGZGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClIN2O3/c1-19(2,3)15(22-18(24)25)10-13-9-14(16(20)23-17(13)21)26-11-12-7-5-4-6-8-12/h4-9,15,22H,10-11H2,1-3H3,(H,24,25).
What are the key properties of [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid?
[1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid has a molecular weight of 488.75 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(6-chloro-2-iodo-5-phenylmethoxy-3-pyridinyl)-3,3-dimethylbutan-2-yl]carbamic acid is sourced from PubChem (CID 138523941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).