N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine

C22H23Cl4NO3 — CID 57049706

IUPACN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine
SMILESC=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H23Cl4NO3/c1-16(17-8-4-2-5-9-17)27-30-12-7-3-6-11-29-22-19(23)14-18(15-20(22)24)28-13-10-21(25)26/h2,4-5,8-10,14-15,27H,1,3,6-7,11-13H2
InChIKeyFPMXOZDZUAXALN-UHFFFAOYSA-N
MW491.24 g/mol
LogP7.43
Rot. Bonds13

About N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine

N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine (PubChem CID 57049706) has the molecular formula C22H23Cl4NO3 and a molecular weight of 491.24 g/mol. Its IUPAC name is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine.

Molecular Properties

Compound NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine
PubChem CID57049706
Molecular FormulaC22H23Cl4NO3
Molecular Weight491.24 g/mol
Exact Mass489.04
IUPAC NameN-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine
SMILESC=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C22H23Cl4NO3/c1-16(17-8-4-2-5-9-17)27-30-12-7-3-6-11-29-22-19(23)14-18(15-20(22)24)28-13-10-21(25)26/h2,4-5,8-10,14-15,27H,1,3,6-7,11-13H2
InChIKeyFPMXOZDZUAXALN-UHFFFAOYSA-N
XLogP7.43
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.24
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine?
The IUPAC name of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine (CID 57049706) is N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine.
What is the SMILES notation for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine?
The canonical SMILES for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine is C=C(NOCCCCCOc1c(Cl)cc(OCC=C(Cl)Cl)cc1Cl)c1ccccc1.
What is the InChIKey of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine?
The InChIKey is FPMXOZDZUAXALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl4NO3/c1-16(17-8-4-2-5-9-17)27-30-12-7-3-6-11-29-22-19(23)14-18(15-20(22)24)28-13-10-21(25)26/h2,4-5,8-10,14-15,27H,1,3,6-7,11-13H2.
What are the key properties of N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine?
N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine has a molecular weight of 491.24 g/mol, XLogP of 7.43, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]-1-phenylethenamine is sourced from PubChem (CID 57049706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).