tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene

C30H43ClFNO2 — CID 145324319

About tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene

tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene (PubChem CID 145324319) has the molecular formula C30H43ClFNO2 and a molecular weight of 504.13 g/mol. Its IUPAC name is tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene.

Molecular Properties

• Compound Name: tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene
• PubChem CID: 145324319
• Molecular Formula: C30H43ClFNO2
• Molecular Weight: 504.13 g/mol
• Exact Mass: 503.30
• IUPAC Name: tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene
• SMILES: C=C/C=C(C)\C(/C=C\C)=C/C.CCCCc1c(F)cc(C(NC(=O)OC(C)(C)C)=C(C)C)cc1Cl
• InChI: InChI=1S/C19H27ClFNO2.C11H16/c1-7-8-9-14-15(20)10-13(11-16(14)21)17(12(2)3)22-18(23)24-19(4,5)6;1-5-8-10(4)11(7-3)9-6-2/h10-11H,7-9H2,1-6H3,(H,22,23);5-9H,1H2,2-4H3/b;9-6-,10-8-,11-7-
• InChIKey: UJAGMRSYZUAGEY-HBHIGBITSA-N
• XLogP: 9.74
• TPSA: 38.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.13
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene?

The IUPAC name of tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene (CID 145324319) is tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene.

What is the SMILES notation for tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene?

The canonical SMILES for tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene is C=C/C=C(C)\C(/C=C\C)=C/C.CCCCc1c(F)cc(C(NC(=O)OC(C)(C)C)=C(C)C)cc1Cl.

What is the InChIKey of tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene?

The InChIKey is UJAGMRSYZUAGEY-HBHIGBITSA-N. The full InChI is InChI=1S/C19H27ClFNO2.C11H16/c1-7-8-9-14-15(20)10-13(11-16(14)21)17(12(2)3)22-18(23)24-19(4,5)6;1-5-8-10(4)11(7-3)9-6-2/h10-11H,7-9H2,1-6H3,(H,22,23);5-9H,1H2,2-4H3/b;9-6-,10-8-,11-7-.

What are the key properties of tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene?

tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene has a molecular weight of 504.13 g/mol, XLogP of 9.74, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-(4-butyl-3-chloro-5-fluorophenyl)-2-methylprop-1-enyl]carbamate;(3Z,5Z,6Z)-5-ethylidene-4-methylocta-1,3,6-triene is sourced from PubChem (CID 145324319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).