ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate

C34H52FNO2 — CID 143118557

IUPACethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCC.CC.CCCC/C(C)=C/C=C(\C)CCc1ccc(CN(CC)C2=CC(C(=O)OC)=CC(F)C=C2)cc1
InChIInChI=1S/C30H40FNO2.2C2H6/c1-6-8-9-23(3)10-11-24(4)12-13-25-14-16-26(17-15-25)22-32(7-2)29-19-18-28(31)20-27(21-29)30(33)34-5;2*1-2/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3;2*1-2H3/b23-10+,24-11+;;
InChIKeyGEUHWSSBWBXEHM-YTGSPBHYSA-N
MW525.79 g/mol
LogP9.47
Rot. Bonds12

About ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate

ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143118557) has the molecular formula C34H52FNO2 and a molecular weight of 525.79 g/mol. Its IUPAC name is ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate.

Molecular Properties

Compound Nameethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143118557
Molecular FormulaC34H52FNO2
Molecular Weight525.79 g/mol
Exact Mass525.40
IUPAC Nameethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCC.CC.CCCC/C(C)=C/C=C(\C)CCc1ccc(CN(CC)C2=CC(C(=O)OC)=CC(F)C=C2)cc1
InChIInChI=1S/C30H40FNO2.2C2H6/c1-6-8-9-23(3)10-11-24(4)12-13-25-14-16-26(17-15-25)22-32(7-2)29-19-18-28(31)20-27(21-29)30(33)34-5;2*1-2/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3;2*1-2H3/b23-10+,24-11+;;
InChIKeyGEUHWSSBWBXEHM-YTGSPBHYSA-N
XLogP9.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.79
LogP ≤ 59.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The IUPAC name of ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate (CID 143118557) is ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate.
What is the SMILES notation for ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The canonical SMILES for ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate is CC.CC.CCCC/C(C)=C/C=C(\C)CCc1ccc(CN(CC)C2=CC(C(=O)OC)=CC(F)C=C2)cc1.
What is the InChIKey of ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate?
The InChIKey is GEUHWSSBWBXEHM-YTGSPBHYSA-N. The full InChI is InChI=1S/C30H40FNO2.2C2H6/c1-6-8-9-23(3)10-11-24(4)12-13-25-14-16-26(17-15-25)22-32(7-2)29-19-18-28(31)20-27(21-29)30(33)34-5;2*1-2/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3;2*1-2H3/b23-10+,24-11+;;.
What are the key properties of ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate?
ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate has a molecular weight of 525.79 g/mol, XLogP of 9.47, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate is sourced from PubChem (CID 143118557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).