molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate

C28H39F4NO3 — CID 171841645

IUPACmolecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)NC1=C2CC2(C(=O)Oc2c(F)c(F)cc(F)c2F)C1.[H][H]
InChIInChI=1S/C28H37F4NO3.H2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)26(34)33-22-17-28(16-19(22)28)27(35)36-25-23(31)20(29)15-21(30)24(25)32;/h15,18H,3-14,16-17H2,1-2H3,(H,33,34);1H
InChIKeyPQPXHCHQTKRKRV-UHFFFAOYSA-N
MW513.62 g/mol
LogP7.90
Rot. Bonds16

About molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate

molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate (PubChem CID 171841645) has the molecular formula C28H39F4NO3 and a molecular weight of 513.62 g/mol. Its IUPAC name is molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate.

Molecular Properties

Compound Namemolecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate
PubChem CID171841645
Molecular FormulaC28H39F4NO3
Molecular Weight513.62 g/mol
Exact Mass513.29
IUPAC Namemolecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate
SMILESCCCCCCCCC(CCCCCC)C(=O)NC1=C2CC2(C(=O)Oc2c(F)c(F)cc(F)c2F)C1.[H][H]
InChIInChI=1S/C28H37F4NO3.H2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)26(34)33-22-17-28(16-19(22)28)27(35)36-25-23(31)20(29)15-21(30)24(25)32;/h15,18H,3-14,16-17H2,1-2H3,(H,33,34);1H
InChIKeyPQPXHCHQTKRKRV-UHFFFAOYSA-N
XLogP7.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.62
LogP ≤ 57.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2,3,5,6-tetrafluorophenyl) 3-hydroxyhexadecanoate
CID 177191744
2-dodecyl-N-(2-dodecyltetradecanoylamino)oxytetradecanamide
CID 173246682
3,5-bis(2-hexyldecanoylamino)benzamide
CID 19030364
2,3,5,6-tetrafluoro-N-nonan-2-ylaniline
CID 107643577
2-hexyl-N-hydroxyoctanamide
CID 139661264
2-ethyl-N-(4-fluorophenyl)heptanamide
CID 130290912
N-octadecyl-2-octylicosanamide
CID 154636535
1-(3,4,5-trifluorophenyl)nonan-1-amine
CID 63417456
2-decyl-N-(2-oxobenzimidazol-5-yl)tetradecanamide
CID 67004442
2-(2-hexadecylicosanoylamino)benzoic acid
CID 70149182
3-pentylnonan-2-one
CID 21290467
2-ethyl-N-methyltetradecanamide
CID 161072731

Frequently Asked Questions

What is the IUPAC name of molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate?
The IUPAC name of molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate (CID 171841645) is molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate.
What is the SMILES notation for molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate?
The canonical SMILES for molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate is CCCCCCCCC(CCCCCC)C(=O)NC1=C2CC2(C(=O)Oc2c(F)c(F)cc(F)c2F)C1.[H][H].
What is the InChIKey of molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate?
The InChIKey is PQPXHCHQTKRKRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4NO3.H2/c1-3-5-7-9-10-12-14-18(13-11-8-6-4-2)26(34)33-22-17-28(16-19(22)28)27(35)36-25-23(31)20(29)15-21(30)24(25)32;/h15,18H,3-14,16-17H2,1-2H3,(H,33,34);1H.
What are the key properties of molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate?
molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate has a molecular weight of 513.62 g/mol, XLogP of 7.90, 16 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for molecular hydrogen;(2,3,5,6-tetrafluorophenyl) 3-(2-hexyldecanoylamino)bicyclo[2.1.0]pent-3-ene-1-carboxylate is sourced from PubChem (CID 171841645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).