1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine

C30H41F2NO — CID 142902255

IUPAC1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine
SMILESC=CC1=C(/C=C\C)CC(CC(C)(C)NCCCCc2cc(/C=C/C(=C)OCC)cc(F)c2F)C1
InChIInChI=1S/C30H41F2NO/c1-7-12-26-19-24(18-25(26)8-2)21-30(5,6)33-16-11-10-13-27-17-23(20-28(31)29(27)32)15-14-22(4)34-9-3/h7-8,12,14-15,17,20,24,33H,2,4,9-11,13,16,18-19,21H2,1,3,5-6H3/b12-7-,15-14+
InChIKeyBZWNFLHITIVIBL-SKRPPKECSA-N
MW469.66 g/mol
LogP8.08
Rot. Bonds14

About 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine

1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine (PubChem CID 142902255) has the molecular formula C30H41F2NO and a molecular weight of 469.66 g/mol. Its IUPAC name is 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine.

Molecular Properties

Compound Name1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine
PubChem CID142902255
Molecular FormulaC30H41F2NO
Molecular Weight469.66 g/mol
Exact Mass469.32
IUPAC Name1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine
SMILESC=CC1=C(/C=C\C)CC(CC(C)(C)NCCCCc2cc(/C=C/C(=C)OCC)cc(F)c2F)C1
InChIInChI=1S/C30H41F2NO/c1-7-12-26-19-24(18-25(26)8-2)21-30(5,6)33-16-11-10-13-27-17-23(20-28(31)29(27)32)15-14-22(4)34-9-3/h7-8,12,14-15,17,20,24,33H,2,4,9-11,13,16,18-19,21H2,1,3,5-6H3/b12-7-,15-14+
InChIKeyBZWNFLHITIVIBL-SKRPPKECSA-N
XLogP8.08
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.66
LogP ≤ 58.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine?
The IUPAC name of 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine (CID 142902255) is 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine.
What is the SMILES notation for 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine?
The canonical SMILES for 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine is C=CC1=C(/C=C\C)CC(CC(C)(C)NCCCCc2cc(/C=C/C(=C)OCC)cc(F)c2F)C1.
What is the InChIKey of 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine?
The InChIKey is BZWNFLHITIVIBL-SKRPPKECSA-N. The full InChI is InChI=1S/C30H41F2NO/c1-7-12-26-19-24(18-25(26)8-2)21-30(5,6)33-16-11-10-13-27-17-23(20-28(31)29(27)32)15-14-22(4)34-9-3/h7-8,12,14-15,17,20,24,33H,2,4,9-11,13,16,18-19,21H2,1,3,5-6H3/b12-7-,15-14+.
What are the key properties of 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine?
1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine has a molecular weight of 469.66 g/mol, XLogP of 8.08, 14 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethenyl-4-[(Z)-prop-1-enyl]cyclopent-3-en-1-yl]-N-[4-[5-[(1E)-3-ethoxybuta-1,3-dienyl]-2,3-difluorophenyl]butyl]-2-methylpropan-2-amine is sourced from PubChem (CID 142902255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).