2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene

C10H13ClO3Se — CID 158017106

IUPAC2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
SMILES[1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1OCCl
InChIInChI=1S/C10H13ClO3Se/c1-3-15(12)10-5-4-8(13-2)6-9(10)14-7-11/h4-6H,3,7H2,1-2H3/i3+1DH/t3-,15?/m1/s1
InChIKeyIWGRBMOSAHPBFR-TXWKWTBSSA-N
MW297.62 g/mol
LogP1.92
Rot. Bonds5

About 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene

2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene (PubChem CID 158017106) has the molecular formula C10H13ClO3Se and a molecular weight of 297.62 g/mol. Its IUPAC name is 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene.

Molecular Properties

Compound Name2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
PubChem CID158017106
Molecular FormulaC10H13ClO3Se
Molecular Weight297.62 g/mol
Exact Mass297.98
IUPAC Name2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene
SMILES[1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1OCCl
InChIInChI=1S/C10H13ClO3Se/c1-3-15(12)10-5-4-8(13-2)6-9(10)14-7-11/h4-6H,3,7H2,1-2H3/i3+1DH/t3-,15?/m1/s1
InChIKeyIWGRBMOSAHPBFR-TXWKWTBSSA-N
XLogP1.92
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.62
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-deuterio-1-protio(113C)ethyl)seleninyl-4-methoxy-2-methylbenzene
CID 58500261
4-[(1S)-1-deuterio-1-protioethyl]seleninyl-1,2-dimethoxybenzene
CID 159327003
1-(1-deuterio-1-protio(113C)ethyl)selanyl-4-methoxybenzene
CID 58500269
(2,4-dimethoxyphenyl) 3-chloropropanoate
CID 69127526
1-(chloromethyl)-2-decoxy-4-methoxybenzene
CID 63534859
2-(2,4-dimethoxyphenoxy)ethylhydrazine
CID 3053305
1-(1-chloro-2-methylpropan-2-yl)-2,4-dimethoxybenzene
CID 82081448
1-(chloromethyl)-4-methoxy-2-[(4-methoxyphenyl)methoxy]benzene
CID 61270022
2-(2-chloroethoxy)-5-methoxybenzaldehyde
CID 3828469
2-(2,5-dimethoxyphenoxy)ethylhydrazine;hydrochloride
CID 3053306
(2-chloro-5-methoxyphenyl) propanoate
CID 91527041
1-(chloromethyl)-4-methoxy-2-(2-methylpropoxy)benzene
CID 61268907

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The IUPAC name of 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene (CID 158017106) is 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene.
What is the SMILES notation for 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The canonical SMILES for 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene is [1H][13C@@]([2H])(C)[Se](=O)c1ccc(OC)cc1OCCl.
What is the InChIKey of 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
The InChIKey is IWGRBMOSAHPBFR-TXWKWTBSSA-N. The full InChI is InChI=1S/C10H13ClO3Se/c1-3-15(12)10-5-4-8(13-2)6-9(10)14-7-11/h4-6H,3,7H2,1-2H3/i3+1DH/t3-,15?/m1/s1.
What are the key properties of 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene?
2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene has a molecular weight of 297.62 g/mol, XLogP of 1.92, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethoxy)-1-[(1R)-1-deuterio-1-protio(113C)ethyl]seleninyl-4-methoxybenzene is sourced from PubChem (CID 158017106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).