[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite

C16H25Cl2O5P — CID 67736809

IUPAC[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite
SMILESCCCCCOc1cc(C)cc(OCC(Cl)C(Cl)COP(O)O)c1
InChIInChI=1S/C16H25Cl2O5P/c1-3-4-5-6-21-13-7-12(2)8-14(9-13)22-10-15(17)16(18)11-23-24(19)20/h7-9,15-16,19-20H,3-6,10-11H2,1-2H3
InChIKeyILDKTZKIWHPBPZ-UHFFFAOYSA-N
MW399.25 g/mol
LogP4.39
Rot. Bonds12

About [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite

[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite (PubChem CID 67736809) has the molecular formula C16H25Cl2O5P and a molecular weight of 399.25 g/mol. Its IUPAC name is [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite.

Molecular Properties

Compound Name[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite
PubChem CID67736809
Molecular FormulaC16H25Cl2O5P
Molecular Weight399.25 g/mol
Exact Mass398.08
IUPAC Name[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite
SMILESCCCCCOc1cc(C)cc(OCC(Cl)C(Cl)COP(O)O)c1
InChIInChI=1S/C16H25Cl2O5P/c1-3-4-5-6-21-13-7-12(2)8-14(9-13)22-10-15(17)16(18)11-23-24(19)20/h7-9,15-16,19-20H,3-6,10-11H2,1-2H3
InChIKeyILDKTZKIWHPBPZ-UHFFFAOYSA-N
XLogP4.39
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.25
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2,3-dichloro-4-(3-pentoxyphenoxy)butyl] dihydrogen phosphite
CID 67736659
1-methyl-3-octoxy-5-(2-propyloctoxy)benzene
CID 139564676
3-decoxy-5-methylphenol
CID 107679752
1-butoxy-3-methoxy-5-methylbenzene
CID 118268625
1-butoxy-3,5-dimethylbenzene;methanamine
CID 142103581
1-(chloromethyl)-3,5-di(nonoxy)benzene
CID 69306580
1,3,5-tributoxybenzene
CID 15933337
1,2,3-trichloro-5-heptoxybenzene
CID 101293566
(3,5-dipentoxyphenyl)methanol
CID 121005447
1-[butyl(methyl)amino]-3-(3,5-dimethylphenoxy)propan-2-ol
CID 78782909
(3,5-didodecoxyphenyl)methyl 3,5-dimethylbenzoate
CID 59372710
3-butoxy-5-methylaniline
CID 112648427

Frequently Asked Questions

What is the IUPAC name of [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite?
The IUPAC name of [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite (CID 67736809) is [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite.
What is the SMILES notation for [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite?
The canonical SMILES for [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite is CCCCCOc1cc(C)cc(OCC(Cl)C(Cl)COP(O)O)c1.
What is the InChIKey of [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite?
The InChIKey is ILDKTZKIWHPBPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl2O5P/c1-3-4-5-6-21-13-7-12(2)8-14(9-13)22-10-15(17)16(18)11-23-24(19)20/h7-9,15-16,19-20H,3-6,10-11H2,1-2H3.
What are the key properties of [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite?
[2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite has a molecular weight of 399.25 g/mol, XLogP of 4.39, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2,3-dichloro-4-(3-methyl-5-pentoxyphenoxy)butyl] dihydrogen phosphite is sourced from PubChem (CID 67736809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).