4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate

C23H32BrClNO5PS — CID 67718265

IUPAC4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
SMILESCCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl.CNC(=O)Oc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C12H17NO2.C11H15BrClO3PS/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4;1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-8H,1-4H3,(H,13,14);5-6,8H,3-4,7H2,1-2H3
InChIKeyOVBSHCRTIWFCEE-UHFFFAOYSA-N
MW580.91 g/mol
LogP8.61
Rot. Bonds9

About 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate

4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate (PubChem CID 67718265) has the molecular formula C23H32BrClNO5PS and a molecular weight of 580.91 g/mol. Its IUPAC name is 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate.

Molecular Properties

Compound Name4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
PubChem CID67718265
Molecular FormulaC23H32BrClNO5PS
Molecular Weight580.91 g/mol
Exact Mass579.06
IUPAC Name4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
SMILESCCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl.CNC(=O)Oc1cc(C)cc(C(C)C)c1
InChIInChI=1S/C12H17NO2.C11H15BrClO3PS/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4;1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-8H,1-4H3,(H,13,14);5-6,8H,3-4,7H2,1-2H3
InChIKeyOVBSHCRTIWFCEE-UHFFFAOYSA-N
XLogP8.61
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.91
LogP ≤ 58.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate
CID 23447077
[3-(1-hydroxyethyl)-5-methylphenyl] N-methylcarbamate
CID 154515716
2-[(4-bromo-2-chlorophenoxy)-propylsulfanylphosphoryl]oxirane
CID 88569187
1-bromo-3-chloro-2-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene
CID 155289976
4-bromo-2-[2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxyethenyl]-1-methoxybenzene
CID 88836165
(3,5-dimethylphenyl) N-methylcarbamate
CID 17563
2-(4-bromo-2-chlorophenoxy)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 43917017
2-(4-chlorophenyl)-2-[ethoxy(propylsulfanyl)phosphoryl]oxyacetonitrile
CID 56976557
2-(4-bromo-2-chlorophenoxy)-N'-[2-(5-methyl-2-propan-2-ylphenoxy)acetyl]acetohydrazide
CID 4633044
5-[ethoxy(propylsulfanyl)phosphoryl]oxy-1,3-dimethyl-2-methylsulfanylbenzene
CID 21432667
(4-bromo-2-chlorophenyl)sulfanyl diethyl phosphate
CID 141295018
[4-(dimethylamino)-3,5-dimethylphenyl] N-methylcarbamate;(3,5-dimethyl-4-methylsulfanylphenyl) N-methylcarbamate;(3-methylphenyl) N-methylcarbamate;(3-methyl-5-propan-2-ylphenyl) N-butanoyl-N-methylcarbamate;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate;(2-propan-2-yloxyphenyl) N-methylcarbamate;(3,4,5-trimethylphenyl) N-methylcarbamate
CID 173035705

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate?
The IUPAC name of 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate (CID 67718265) is 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate.
What is the SMILES notation for 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate?
The canonical SMILES for 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate is CCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl.CNC(=O)Oc1cc(C)cc(C(C)C)c1.
What is the InChIKey of 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate?
The InChIKey is OVBSHCRTIWFCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2.C11H15BrClO3PS/c1-8(2)10-5-9(3)6-11(7-10)15-12(14)13-4;1-3-7-18-17(14,15-4-2)16-11-6-5-9(12)8-10(11)13/h5-8H,1-4H3,(H,13,14);5-6,8H,3-4,7H2,1-2H3.
What are the key properties of 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate?
4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate has a molecular weight of 580.91 g/mol, XLogP of 8.61, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-chloro-1-[ethoxy(propylsulfanyl)phosphoryl]oxybenzene;(3-methyl-5-propan-2-ylphenyl) N-methylcarbamate is sourced from PubChem (CID 67718265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).