8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid

C28H29F2NO7 — CID 6449302

IUPAC8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
SMILESC=C1OC(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H25F2NO3.C4H4O4/c1-17-24(30-23(28)29-17)12-15-27(16-13-24)14-2-3-22(18-4-8-20(25)9-5-18)19-6-10-21(26)11-7-19;5-3(6)1-2-4(7)8/h4-11,22H,1-3,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVHYOOICHOGZSMZ-WLHGVMLRSA-N
MW529.54 g/mol
LogP5.10
Rot. Bonds8

About 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid

8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid (PubChem CID 6449302) has the molecular formula C28H29F2NO7 and a molecular weight of 529.54 g/mol. Its IUPAC name is 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid.

Molecular Properties

Compound Name8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
PubChem CID6449302
Molecular FormulaC28H29F2NO7
Molecular Weight529.54 g/mol
Exact Mass529.19
IUPAC Name8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid
SMILESC=C1OC(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C24H25F2NO3.C4H4O4/c1-17-24(30-23(28)29-17)12-15-27(16-13-24)14-2-3-22(18-4-8-20(25)9-5-18)19-6-10-21(26)11-7-19;5-3(6)1-2-4(7)8/h4-11,22H,1-3,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyVHYOOICHOGZSMZ-WLHGVMLRSA-N
XLogP5.10
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-[4,4-Bis(4-fluorophenyl)-3-butenyl]-4-methylene-2-oxo-1,3-dioxa-8-azaspiro[4,5]decane
CID 19887352
8-[4,4-Bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one
CID 3077291
2-[Bis(4-fluorophenyl)-hydroxymethyl]-2-[2-[bis(2-methylpropyl)amino]ethyl]-1,3-dioxepine-4,7-dione
CID 140359715
8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(Z)-but-2-enedioic acid
CID 20841230

Frequently Asked Questions

What is the IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?
The IUPAC name of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid (CID 6449302) is 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid.
What is the SMILES notation for 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?
The canonical SMILES for 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid is C=C1OC(=O)OC12CCN(CCCC(c1ccc(F)cc1)c1ccc(F)cc1)CC2.O=C(O)/C=C/C(=O)O.
What is the InChIKey of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?
The InChIKey is VHYOOICHOGZSMZ-WLHGVMLRSA-N. The full InChI is InChI=1S/C24H25F2NO3.C4H4O4/c1-17-24(30-23(28)29-17)12-15-27(16-13-24)14-2-3-22(18-4-8-20(25)9-5-18)19-6-10-21(26)11-7-19;5-3(6)1-2-4(7)8/h4-11,22H,1-3,12-16H2;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid?
8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid has a molecular weight of 529.54 g/mol, XLogP of 5.10, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,4-bis(4-fluorophenyl)butyl]-4-methylidene-1,3-dioxa-8-azaspiro[4.5]decan-2-one;(E)-but-2-enedioic acid is sourced from PubChem (CID 6449302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).