ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen

C27H39FO — CID 143621044

IUPACethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen
SMILESC=C/C(=C\C)c1cc(CCCc2cccc(F)c2)c(COCCC)cc1C.CC.[H][H]
InChIInChI=1S/C25H31FO.C2H6.H2/c1-5-14-27-18-23-15-19(4)25(21(6-2)7-3)17-22(23)12-8-10-20-11-9-13-24(26)16-20;1-2;/h6-7,9,11,13,15-17H,2,5,8,10,12,14,18H2,1,3-4H3;1-2H3;1H/b21-7+;;
InChIKeyAWUQGEMORAFCGC-HSBSZRBOSA-N
MW398.61 g/mol
LogP8.10
Rot. Bonds10

About ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen

ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen (PubChem CID 143621044) has the molecular formula C27H39FO and a molecular weight of 398.61 g/mol. Its IUPAC name is ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen
PubChem CID143621044
Molecular FormulaC27H39FO
Molecular Weight398.61 g/mol
Exact Mass398.30
IUPAC Nameethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen
SMILESC=C/C(=C\C)c1cc(CCCc2cccc(F)c2)c(COCCC)cc1C.CC.[H][H]
InChIInChI=1S/C25H31FO.C2H6.H2/c1-5-14-27-18-23-15-19(4)25(21(6-2)7-3)17-22(23)12-8-10-20-11-9-13-24(26)16-20;1-2;/h6-7,9,11,13,15-17H,2,5,8,10,12,14,18H2,1,3-4H3;1-2H3;1H/b21-7+;;
InChIKeyAWUQGEMORAFCGC-HSBSZRBOSA-N
XLogP8.10
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.61
LogP ≤ 58.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(E)-but-2-en-2-yl]-5-[3-(3-fluorophenyl)propyl]-2-methyl-4-prop-1-en-2-ylbenzene
CID 143621628
1-[3-(3-fluorophenyl)propyl]-5-[(2E)-hexa-2,5-dien-3-yl]-4-methyl-2-prop-1-en-2-ylbenzene;propan-1-amine;propane
CID 143621115
acetylene;1-butyl-3-fluorobenzene
CID 142913636
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111396163
1-fluoro-3-[12-(3-propan-2-yloxypropoxy)dodecyl]benzene
CID 170689156
1-(2-ethoxyethoxymethyl)-3-fluorobenzene
CID 173202169
4-fluoro-2-(propoxymethyl)benzenecarbothioamide
CID 64763604
propyl 2-(3-fluorophenyl)acetate
CID 43389577
6-(3-fluorophenyl)hexan-3-ol
CID 64515590
N-[3-(3-fluorophenyl)propoxy]methanamine
CID 117126889
N-[2-(3-fluorophenyl)ethyl]-6-[(3E)-penta-1,3-dien-3-yl]-3-prop-1-en-2-ylpyridin-2-amine
CID 143621444
but-1-yne;1-fluoro-3-pentylbenzene
CID 174779976

Frequently Asked Questions

What is the IUPAC name of ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen?
The IUPAC name of ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen (CID 143621044) is ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen.
What is the SMILES notation for ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen?
The canonical SMILES for ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen is C=C/C(=C\C)c1cc(CCCc2cccc(F)c2)c(COCCC)cc1C.CC.[H][H].
What is the InChIKey of ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen?
The InChIKey is AWUQGEMORAFCGC-HSBSZRBOSA-N. The full InChI is InChI=1S/C25H31FO.C2H6.H2/c1-5-14-27-18-23-15-19(4)25(21(6-2)7-3)17-22(23)12-8-10-20-11-9-13-24(26)16-20;1-2;/h6-7,9,11,13,15-17H,2,5,8,10,12,14,18H2,1,3-4H3;1-2H3;1H/b21-7+;;.
What are the key properties of ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen?
ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen has a molecular weight of 398.61 g/mol, XLogP of 8.10, 10 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[3-(3-fluorophenyl)propyl]-4-methyl-5-[(3E)-penta-1,3-dien-3-yl]-2-(propoxymethyl)benzene;molecular hydrogen is sourced from PubChem (CID 143621044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).