1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid

C19H33Cl2NO10P2 — CID 88723925

IUPAC1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid
SMILESCOc1c(Cl)cc(Cl)cc1OCCC1CCCN1C1CCCCC1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C19H27Cl2NO2.2H3O4P/c1-23-19-17(21)12-14(20)13-18(19)24-11-9-16-8-5-10-22(16)15-6-3-2-4-7-15;2*1-5(2,3)4/h12-13,15-16H,2-11H2,1H3;2*(H3,1,2,3,4)
InChIKeyBHADLFNZVZBBGT-UHFFFAOYSA-N
MW568.32 g/mol
LogP3.71
Rot. Bonds6

About 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid

1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid (PubChem CID 88723925) has the molecular formula C19H33Cl2NO10P2 and a molecular weight of 568.32 g/mol. Its IUPAC name is 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid.

Molecular Properties

Compound Name1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid
PubChem CID88723925
Molecular FormulaC19H33Cl2NO10P2
Molecular Weight568.32 g/mol
Exact Mass567.10
IUPAC Name1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid
SMILESCOc1c(Cl)cc(Cl)cc1OCCC1CCCN1C1CCCCC1.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C19H27Cl2NO2.2H3O4P/c1-23-19-17(21)12-14(20)13-18(19)24-11-9-16-8-5-10-22(16)15-6-3-2-4-7-15;2*1-5(2,3)4/h12-13,15-16H,2-11H2,1H3;2*(H3,1,2,3,4)
InChIKeyBHADLFNZVZBBGT-UHFFFAOYSA-N
XLogP3.71
TPSA177.22 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.32
LogP ≤ 53.71
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid?
The IUPAC name of 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid (CID 88723925) is 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid.
What is the SMILES notation for 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid?
The canonical SMILES for 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid is COc1c(Cl)cc(Cl)cc1OCCC1CCCN1C1CCCCC1.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid?
The InChIKey is BHADLFNZVZBBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27Cl2NO2.2H3O4P/c1-23-19-17(21)12-14(20)13-18(19)24-11-9-16-8-5-10-22(16)15-6-3-2-4-7-15;2*1-5(2,3)4/h12-13,15-16H,2-11H2,1H3;2*(H3,1,2,3,4).
What are the key properties of 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid?
1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid has a molecular weight of 568.32 g/mol, XLogP of 3.71, 6 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-2-[2-(3,5-dichloro-2-methoxyphenoxy)ethyl]pyrrolidine;phosphoric acid is sourced from PubChem (CID 88723925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).