4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile

C22H22ClN3O4 — CID 166717111

IUPAC4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile
SMILESC=C/C(N)=C(Cl)\C=C(/C)Oc1ccnc2cc(OCCCC#N)c3c(c12)OCCO3
InChIInChI=1S/C22H22ClN3O4/c1-3-16(25)15(23)12-14(2)30-18-6-8-26-17-13-19(27-9-5-4-7-24)21-22(20(17)18)29-11-10-28-21/h3,6,8,12-13H,1,4-5,9-11,25H2,2H3/b14-12+,16-15-
InChIKeyLBYHYWMYCMVLRK-KDSKZURDSA-N
MW427.89 g/mol
LogP4.57
Rot. Bonds8

About 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile

4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile (PubChem CID 166717111) has the molecular formula C22H22ClN3O4 and a molecular weight of 427.89 g/mol. Its IUPAC name is 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile.

Molecular Properties

Compound Name4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile
PubChem CID166717111
Molecular FormulaC22H22ClN3O4
Molecular Weight427.89 g/mol
Exact Mass427.13
IUPAC Name4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile
SMILESC=C/C(N)=C(Cl)\C=C(/C)Oc1ccnc2cc(OCCCC#N)c3c(c12)OCCO3
InChIInChI=1S/C22H22ClN3O4/c1-3-16(25)15(23)12-14(2)30-18-6-8-26-17-13-19(27-9-5-4-7-24)21-22(20(17)18)29-11-10-28-21/h3,6,8,12-13H,1,4-5,9-11,25H2,2H3/b14-12+,16-15-
InChIKeyLBYHYWMYCMVLRK-KDSKZURDSA-N
XLogP4.57
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile?
The IUPAC name of 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile (CID 166717111) is 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile.
What is the SMILES notation for 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile?
The canonical SMILES for 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile is C=C/C(N)=C(Cl)\C=C(/C)Oc1ccnc2cc(OCCCC#N)c3c(c12)OCCO3.
What is the InChIKey of 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile?
The InChIKey is LBYHYWMYCMVLRK-KDSKZURDSA-N. The full InChI is InChI=1S/C22H22ClN3O4/c1-3-16(25)15(23)12-14(2)30-18-6-8-26-17-13-19(27-9-5-4-7-24)21-22(20(17)18)29-11-10-28-21/h3,6,8,12-13H,1,4-5,9-11,25H2,2H3/b14-12+,16-15-.
What are the key properties of 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile?
4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile has a molecular weight of 427.89 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[10-[(2E,4Z)-5-amino-4-chlorohepta-2,4,6-trien-2-yl]oxy-2,3-dihydro-[1,4]dioxino[2,3-f]quinolin-5-yl]oxy]butanenitrile is sourced from PubChem (CID 166717111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).