cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

C18H26Cl2NO3P — CID 19430126

IUPACcyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCC(NCC(O)CP(=O)(O)CC1CC=CCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-3,7-9,13-14,16,21-22H,4-6,10-12H2,1H3,(H,23,24)
InChIKeyDGJHLAULRJZSHW-UHFFFAOYSA-N
MW406.29 g/mol
LogP4.63
Rot. Bonds8

About cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid

cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (PubChem CID 19430126) has the molecular formula C18H26Cl2NO3P and a molecular weight of 406.29 g/mol. Its IUPAC name is cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.

Molecular Properties

Compound Namecyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
PubChem CID19430126
Molecular FormulaC18H26Cl2NO3P
Molecular Weight406.29 g/mol
Exact Mass405.10
IUPAC Namecyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid
SMILESCC(NCC(O)CP(=O)(O)CC1CC=CCC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H26Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-3,7-9,13-14,16,21-22H,4-6,10-12H2,1H3,(H,23,24)
InChIKeyDGJHLAULRJZSHW-UHFFFAOYSA-N
XLogP4.63
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.29
LogP ≤ 54.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The IUPAC name of cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid (CID 19430126) is cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid.
What is the SMILES notation for cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The canonical SMILES for cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is CC(NCC(O)CP(=O)(O)CC1CC=CCC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
The InChIKey is DGJHLAULRJZSHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26Cl2NO3P/c1-13(15-7-8-17(19)18(20)9-15)21-10-16(22)12-25(23,24)11-14-5-3-2-4-6-14/h2-3,7-9,13-14,16,21-22H,4-6,10-12H2,1H3,(H,23,24).
What are the key properties of cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid?
cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid has a molecular weight of 406.29 g/mol, XLogP of 4.63, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohex-3-en-1-ylmethyl-[3-[1-(3,4-dichlorophenyl)ethylamino]-2-hydroxypropyl]phosphinic acid is sourced from PubChem (CID 19430126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).