acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

C25H32FNO — CID 143571390

IUPACacetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESC#C.C/C(=C\C=C(N)\C=C\C1CC(O)CC2CCCCC12)c1ccccc1F
InChIInChI=1S/C23H30FNO.C2H2/c1-16(21-7-4-5-9-23(21)24)10-12-19(25)13-11-18-15-20(26)14-17-6-2-3-8-22(17)18;1-2/h4-5,7,9-13,17-18,20,22,26H,2-3,6,8,14-15,25H2,1H3;1-2H/b13-11+,16-10+,19-12-;
InChIKeyHCXUCQFGSSFMJP-SCFPNSPKSA-N
MW381.54 g/mol
LogP5.45
Rot. Bonds4

About acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol

acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (PubChem CID 143571390) has the molecular formula C25H32FNO and a molecular weight of 381.54 g/mol. Its IUPAC name is acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.

Molecular Properties

Compound Nameacetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
PubChem CID143571390
Molecular FormulaC25H32FNO
Molecular Weight381.54 g/mol
Exact Mass381.25
IUPAC Nameacetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol
SMILESC#C.C/C(=C\C=C(N)\C=C\C1CC(O)CC2CCCCC12)c1ccccc1F
InChIInChI=1S/C23H30FNO.C2H2/c1-16(21-7-4-5-9-23(21)24)10-12-19(25)13-11-18-15-20(26)14-17-6-2-3-8-22(17)18;1-2/h4-5,7,9-13,17-18,20,22,26H,2-3,6,8,14-15,25H2,1H3;1-2H/b13-11+,16-10+,19-12-;
InChIKeyHCXUCQFGSSFMJP-SCFPNSPKSA-N
XLogP5.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.54
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol with MolForge

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Related Compounds

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CID 91425922
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CID 58985805
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Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The IUPAC name of acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol (CID 143571390) is acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol.
What is the SMILES notation for acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The canonical SMILES for acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is C#C.C/C(=C\C=C(N)\C=C\C1CC(O)CC2CCCCC12)c1ccccc1F.
What is the InChIKey of acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
The InChIKey is HCXUCQFGSSFMJP-SCFPNSPKSA-N. The full InChI is InChI=1S/C23H30FNO.C2H2/c1-16(21-7-4-5-9-23(21)24)10-12-19(25)13-11-18-15-20(26)14-17-6-2-3-8-22(17)18;1-2/h4-5,7,9-13,17-18,20,22,26H,2-3,6,8,14-15,25H2,1H3;1-2H/b13-11+,16-10+,19-12-;.
What are the key properties of acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol?
acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol has a molecular weight of 381.54 g/mol, XLogP of 5.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(1E,3Z,5E)-3-amino-6-(2-fluorophenyl)hepta-1,3,5-trienyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ol is sourced from PubChem (CID 143571390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).