2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen

C36H41F2NO3 — CID 177241142

IUPAC2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen
SMILESC#C/C(=N\C(=C(/C)c1ccccc1)c1ccc2c(c1)CC(CC1CCC(=O)CCC(C)C1=O)=CC2=O)C(C)(F)F.CC.[H][H]
InChIInChI=1S/C34H33F2NO3.C2H6.H2/c1-5-31(34(4,35)36)37-32(22(3)24-9-7-6-8-10-24)25-13-16-29-27(20-25)18-23(19-30(29)39)17-26-12-15-28(38)14-11-21(2)33(26)40;1-2;/h1,6-10,13,16,19-21,26H,11-12,14-15,17-18H2,2-4H3;1-2H3;1H/b32-22+,37-31+;;
InChIKeyAFSGLGPCYLAGCO-QTQMKVAYSA-N
MW573.72 g/mol
LogP8.60
Rot. Bonds6

About 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen

2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen (PubChem CID 177241142) has the molecular formula C36H41F2NO3 and a molecular weight of 573.72 g/mol. Its IUPAC name is 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen.

Molecular Properties

Compound Name2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen
PubChem CID177241142
Molecular FormulaC36H41F2NO3
Molecular Weight573.72 g/mol
Exact Mass573.31
IUPAC Name2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen
SMILESC#C/C(=N\C(=C(/C)c1ccccc1)c1ccc2c(c1)CC(CC1CCC(=O)CCC(C)C1=O)=CC2=O)C(C)(F)F.CC.[H][H]
InChIInChI=1S/C34H33F2NO3.C2H6.H2/c1-5-31(34(4,35)36)37-32(22(3)24-9-7-6-8-10-24)25-13-16-29-27(20-25)18-23(19-30(29)39)17-26-12-15-28(38)14-11-21(2)33(26)40;1-2;/h1,6-10,13,16,19-21,26H,11-12,14-15,17-18H2,2-4H3;1-2H3;1H/b32-22+,37-31+;;
InChIKeyAFSGLGPCYLAGCO-QTQMKVAYSA-N
XLogP8.60
TPSA63.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.72
LogP ≤ 58.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-Methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
CID 145023941
6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
CID 177241084
acetylene;ethane;1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one
CID 177241189
6-[(Z)-1-[1-[4-(1,1-difluoropropyl)phenyl]prop-2-ynylideneamino]prop-1-enyl]-5-ethyl-2-methylidene-3,4-dihydronaphthalen-1-one
CID 177241085
2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione
CID 177241143
1-[2-ethyl-4-[(Z)-1-[[(Z,4E)-4-ethylidene-8,8-difluoro-2-methylnon-5-en-3-ylidene]amino]prop-1-enyl]phenyl]-2-methylbutan-1-one
CID 177241190
1-[2-ethyl-4-[(Z)-1-(3-methylbutan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
CID 171075737
1-[2-ethyl-4-[(Z)-1-(4-methylpentan-2-ylideneamino)pent-1-enyl]phenyl]-2-methylpropan-1-one;3-methylnonane-2,6-dione;toluene
CID 177241207
6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one;ethane
CID 177241437
6-[(E)-1-(but-3-yn-2-ylideneamino)-2-cyclohexylprop-1-enyl]-2-methylidene-3,4-dihydronaphthalen-1-one
CID 177241438

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen?
The IUPAC name of 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen (CID 177241142) is 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen.
What is the SMILES notation for 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen?
The canonical SMILES for 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen is C#C/C(=N\C(=C(/C)c1ccccc1)c1ccc2c(c1)CC(CC1CCC(=O)CCC(C)C1=O)=CC2=O)C(C)(F)F.CC.[H][H].
What is the InChIKey of 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen?
The InChIKey is AFSGLGPCYLAGCO-QTQMKVAYSA-N. The full InChI is InChI=1S/C34H33F2NO3.C2H6.H2/c1-5-31(34(4,35)36)37-32(22(3)24-9-7-6-8-10-24)25-13-16-29-27(20-25)18-23(19-30(29)39)17-26-12-15-28(38)14-11-21(2)33(26)40;1-2;/h1,6-10,13,16,19-21,26H,11-12,14-15,17-18H2,2-4H3;1-2H3;1H/b32-22+,37-31+;;.
What are the key properties of 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen?
2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen has a molecular weight of 573.72 g/mol, XLogP of 8.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(E)-1-(4,4-difluoropent-1-yn-3-ylideneamino)-2-phenylprop-1-enyl]-4-oxo-1H-naphthalen-2-yl]methyl]-8-methylcyclooctane-1,5-dione;ethane;molecular hydrogen is sourced from PubChem (CID 177241142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).