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

C32H47F2NO — CID 177241189

IUPACacetylene;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
SMILESC#C.C/C=C(\N=C(C(/C=C\CC(C)(F)F)=C/C)\C(C)C)c1ccc(C(=O)C(C)CC)c(CC)c1.CC
InChIInChI=1S/C28H39F2NO.C2H6.C2H2/c1-9-20(7)27(32)24-16-15-23(18-22(24)11-3)25(12-4)31-26(19(5)6)21(10-2)14-13-17-28(8,29)30;2*1-2/h10,12-16,18-20H,9,11,17H2,1-8H3;1-2H3;1-2H/b14-13-,21-10+,25-12-,31-26+;;
InChIKeyGAIPVGIUQCWVBB-OSWOJXPNSA-N
MW499.73 g/mol
LogP9.76
Rot. Bonds11

About 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

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 (PubChem CID 177241189) has the molecular formula C32H47F2NO and a molecular weight of 499.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameacetylene;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
PubChem CID177241189
Molecular FormulaC32H47F2NO
Molecular Weight499.73 g/mol
Exact Mass499.36
IUPAC Nameacetylene;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
SMILESC#C.C/C=C(\N=C(C(/C=C\CC(C)(F)F)=C/C)\C(C)C)c1ccc(C(=O)C(C)CC)c(CC)c1.CC
InChIInChI=1S/C28H39F2NO.C2H6.C2H2/c1-9-20(7)27(32)24-16-15-23(18-22(24)11-3)25(12-4)31-26(19(5)6)21(10-2)14-13-17-28(8,29)30;2*1-2/h10,12-16,18-20H,9,11,17H2,1-8H3;1-2H3;1-2H/b14-13-,21-10+,25-12-,31-26+;;
InChIKeyGAIPVGIUQCWVBB-OSWOJXPNSA-N
XLogP9.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.73
LogP ≤ 59.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[2-ethyl-1-[1-[[(Z)-1,1,1-trifluoropent-3-en-2-ylidene]amino]ethenyl]cyclopropyl]-1-[5-methyl-2-(3,3,3-trifluoro-2-methylpropyl)phenyl]propan-1-one
CID 126698916
1-[2-[3-[(Z)-but-2-en-2-yl]-4-methylphenyl]-5-methyl-3H-pyrrol-4-yl]butan-1-one;1,1,1-trifluoro-4-methylpentane
CID 144039534
3-Methyloctane;1-methyl-3-prop-1-en-2-ylbenzene;1-[4-[1-(1,1,1-trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
CID 145023941
methyl N-[1-[4-[(4R)-6-(cycloocten-1-yl)-4-methylhexanoyl]phenyl]propa-1,2-dienyl]-2,2,2-trifluoroethanimidate
CID 145184444
1-[3-fluoro-5-methyl-4-[(E)-2-methyl-1-[[(3Z,5Z)-4-methylhepta-3,5-dien-2-ylidene]amino]but-1-enyl]phenyl]ethanone
CID 154965256
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
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
Dihydromethylindoloanthron
CID 129647221
(3Z)-1-(2,5-Dimethylphenyl)-4,4,4-trifluoro-3-(phenylimino)butan-1-one
CID 71424506
1-[4-[1-(1,1,1-Trifluorobutan-2-ylideneamino)ethenyl]phenyl]ethanone
CID 145023942
1-[5-[(Z,3E)-1-amino-3-(difluoromethylimino)prop-1-enyl]-2-ethylphenyl]ethanone
CID 171821692
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#C.C/C=C(\N=C(C(/C=C\CC(C)(F)F)=C/C)\C(C)C)c1ccc(C(=O)C(C)CC)c(CC)c1.CC.
What is the InChIKey of 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?
The InChIKey is GAIPVGIUQCWVBB-OSWOJXPNSA-N. The full InChI is InChI=1S/C28H39F2NO.C2H6.C2H2/c1-9-20(7)27(32)24-16-15-23(18-22(24)11-3)25(12-4)31-26(19(5)6)21(10-2)14-13-17-28(8,29)30;2*1-2/h10,12-16,18-20H,9,11,17H2,1-8H3;1-2H3;1-2H/b14-13-,21-10+,25-12-,31-26+;;.
What are the key properties of 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?
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 has a molecular weight of 499.73 g/mol, XLogP of 9.76, 11 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177241189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).