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

C30H40FNO2 — CID 143118558

IUPACmethyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCCC/C(C)=C/C=C(\C)CCc1ccc(CN(CC)C2=CC(C(=O)OC)=CC(F)C=C2)cc1
InChIInChI=1S/C30H40FNO2/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/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3/b23-10+,24-11+
InChIKeyFOJNDFPDGBVFIK-HIWNQQMRSA-N
MW465.65 g/mol
LogP7.42
Rot. Bonds12

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

methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate (PubChem CID 143118558) has the molecular formula C30H40FNO2 and a molecular weight of 465.65 g/mol. Its IUPAC name is 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 Namemethyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
PubChem CID143118558
Molecular FormulaC30H40FNO2
Molecular Weight465.65 g/mol
Exact Mass465.30
IUPAC Namemethyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate
SMILESCCCC/C(C)=C/C=C(\C)CCc1ccc(CN(CC)C2=CC(C(=O)OC)=CC(F)C=C2)cc1
InChIInChI=1S/C30H40FNO2/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/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3/b23-10+,24-11+
InChIKeyFOJNDFPDGBVFIK-HIWNQQMRSA-N
XLogP7.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.65
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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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Related Compounds

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ethyl (E)-3-[4-[dimethylamino-(4-fluorophenyl)methyl]cyclohexyl]prop-2-enoate
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methyl 3-[4-[(2S)-1-[2-(4-fluorophenyl)ethyl]pyrrolidin-2-yl]phenyl]prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of 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 methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate (CID 143118558) is 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 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 methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate is 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 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 FOJNDFPDGBVFIK-HIWNQQMRSA-N. The full InChI is InChI=1S/C30H40FNO2/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/h10-11,14-21,28H,6-9,12-13,22H2,1-5H3/b23-10+,24-11+.
What are the key properties of methyl 6-[[4-[(3E,5E)-3,6-dimethyldeca-3,5-dienyl]phenyl]methyl-ethylamino]-3-fluorocyclohepta-1,4,6-triene-1-carboxylate?
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 465.65 g/mol, XLogP of 7.42, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 143118558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).