3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione

C31H34F4N2O4 — CID 19837356

IUPAC3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione
SMILESCCC/C=C/Cc1cc(N2C(=O)C(F)C(F)C23C(F)C(F)C(=O)N3c2ccc(O)c(C/C=C/CCC)c2)ccc1O
InChIInChI=1S/C31H34F4N2O4/c1-3-5-7-9-11-19-17-21(13-15-23(19)38)36-29(40)25(32)27(34)31(36)28(35)26(33)30(41)37(31)22-14-16-24(39)20(18-22)12-10-8-6-4-2/h7-10,13-18,25-28,38-39H,3-6,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyDWZULKHLDPYFLF-FIFLTTCUSA-N
MW574.62 g/mol
LogP6.34
Rot. Bonds10

About 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione

3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione (PubChem CID 19837356) has the molecular formula C31H34F4N2O4 and a molecular weight of 574.62 g/mol. Its IUPAC name is 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione.

Molecular Properties

Compound Name3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione
PubChem CID19837356
Molecular FormulaC31H34F4N2O4
Molecular Weight574.62 g/mol
Exact Mass574.25
IUPAC Name3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione
SMILESCCC/C=C/Cc1cc(N2C(=O)C(F)C(F)C23C(F)C(F)C(=O)N3c2ccc(O)c(C/C=C/CCC)c2)ccc1O
InChIInChI=1S/C31H34F4N2O4/c1-3-5-7-9-11-19-17-21(13-15-23(19)38)36-29(40)25(32)27(34)31(36)28(35)26(33)30(41)37(31)22-14-16-24(39)20(18-22)12-10-8-6-4-2/h7-10,13-18,25-28,38-39H,3-6,11-12H2,1-2H3/b9-7+,10-8+
InChIKeyDWZULKHLDPYFLF-FIFLTTCUSA-N
XLogP6.34
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.62
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione?
The IUPAC name of 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione (CID 19837356) is 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione.
What is the SMILES notation for 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione?
The canonical SMILES for 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione is CCC/C=C/Cc1cc(N2C(=O)C(F)C(F)C23C(F)C(F)C(=O)N3c2ccc(O)c(C/C=C/CCC)c2)ccc1O.
What is the InChIKey of 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione?
The InChIKey is DWZULKHLDPYFLF-FIFLTTCUSA-N. The full InChI is InChI=1S/C31H34F4N2O4/c1-3-5-7-9-11-19-17-21(13-15-23(19)38)36-29(40)25(32)27(34)31(36)28(35)26(33)30(41)37(31)22-14-16-24(39)20(18-22)12-10-8-6-4-2/h7-10,13-18,25-28,38-39H,3-6,11-12H2,1-2H3/b9-7+,10-8+.
What are the key properties of 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione?
3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione has a molecular weight of 574.62 g/mol, XLogP of 6.34, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,8,9-tetrafluoro-1,6-bis[3-[(E)-hex-2-enyl]-4-hydroxyphenyl]-1,6-diazaspiro[4.4]nonane-2,7-dione is sourced from PubChem (CID 19837356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).