3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione

C30H30F6N4O6 — CID 89127530

IUPAC3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione
SMILESC=C(/C=C(\C=C/N)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1CCC)CN1C(=O)NC(C)(c2cc3c(cn2)OCCO3)C1=O
InChIInChI=1S/C30H30F6N4O6/c1-4-5-18-13-19(28(43,29(31,32)33)30(34,35)36)6-7-21(18)46-20(8-9-37)12-17(2)16-40-25(41)27(3,39-26(40)42)24-14-22-23(15-38-24)45-11-10-44-22/h6-9,12-15,43H,2,4-5,10-11,16,37H2,1,3H3,(H,39,42)/b9-8-,20-12+
InChIKeyKMWXSGVJIGRINL-PSVZDAOJSA-N
MW656.58 g/mol
LogP4.88
Rot. Bonds10

About 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione

3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione (PubChem CID 89127530) has the molecular formula C30H30F6N4O6 and a molecular weight of 656.58 g/mol. Its IUPAC name is 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione
PubChem CID89127530
Molecular FormulaC30H30F6N4O6
Molecular Weight656.58 g/mol
Exact Mass656.21
IUPAC Name3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione
SMILESC=C(/C=C(\C=C/N)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1CCC)CN1C(=O)NC(C)(c2cc3c(cn2)OCCO3)C1=O
InChIInChI=1S/C30H30F6N4O6/c1-4-5-18-13-19(28(43,29(31,32)33)30(34,35)36)6-7-21(18)46-20(8-9-37)12-17(2)16-40-25(41)27(3,39-26(40)42)24-14-22-23(15-38-24)45-11-10-44-22/h6-9,12-15,43H,2,4-5,10-11,16,37H2,1,3H3,(H,39,42)/b9-8-,20-12+
InChIKeyKMWXSGVJIGRINL-PSVZDAOJSA-N
XLogP4.88
TPSA136.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500656.58
LogP ≤ 54.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione (CID 89127530) is 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione is C=C(/C=C(\C=C/N)Oc1ccc(C(O)(C(F)(F)F)C(F)(F)F)cc1CCC)CN1C(=O)NC(C)(c2cc3c(cn2)OCCO3)C1=O.
What is the InChIKey of 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione?
The InChIKey is KMWXSGVJIGRINL-PSVZDAOJSA-N. The full InChI is InChI=1S/C30H30F6N4O6/c1-4-5-18-13-19(28(43,29(31,32)33)30(34,35)36)6-7-21(18)46-20(8-9-37)12-17(2)16-40-25(41)27(3,39-26(40)42)24-14-22-23(15-38-24)45-11-10-44-22/h6-9,12-15,43H,2,4-5,10-11,16,37H2,1,3H3,(H,39,42)/b9-8-,20-12+.
What are the key properties of 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione?
3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione has a molecular weight of 656.58 g/mol, XLogP of 4.88, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3E,5Z)-6-amino-4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-propylphenoxy]-2-methylidenehexa-3,5-dienyl]-5-(2,3-dihydro-[1,4]dioxino[2,3-c]pyridin-7-yl)-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 89127530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).