N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide

C27H37NO3 — CID 67806258

IUPACN-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C=C2C(=O)C3(C)CCC2C3(C)C)ccc1OCCCCCC
InChIInChI=1S/C27H37NO3/c1-6-8-9-10-15-31-23-12-11-19(16-20(23)18-28-24(29)7-2)17-21-22-13-14-27(5,25(21)30)26(22,3)4/h7,11-12,16-17,22H,2,6,8-10,13-15,18H2,1,3-5H3,(H,28,29)
InChIKeyDWDGXRJZDYMQSX-UHFFFAOYSA-N
MW423.60 g/mol
LogP5.86
Rot. Bonds10

About N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide

N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide (PubChem CID 67806258) has the molecular formula C27H37NO3 and a molecular weight of 423.60 g/mol. Its IUPAC name is N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide
PubChem CID67806258
Molecular FormulaC27H37NO3
Molecular Weight423.60 g/mol
Exact Mass423.28
IUPAC NameN-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(C=C2C(=O)C3(C)CCC2C3(C)C)ccc1OCCCCCC
InChIInChI=1S/C27H37NO3/c1-6-8-9-10-15-31-23-12-11-19(16-20(23)18-28-24(29)7-2)17-21-22-13-14-27(5,25(21)30)26(22,3)4/h7,11-12,16-17,22H,2,6,8-10,13-15,18H2,1,3-5H3,(H,28,29)
InChIKeyDWDGXRJZDYMQSX-UHFFFAOYSA-N
XLogP5.86
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.60
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide?
The IUPAC name of N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide (CID 67806258) is N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide?
The canonical SMILES for N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(C=C2C(=O)C3(C)CCC2C3(C)C)ccc1OCCCCCC.
What is the InChIKey of N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide?
The InChIKey is DWDGXRJZDYMQSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO3/c1-6-8-9-10-15-31-23-12-11-19(16-20(23)18-28-24(29)7-2)17-21-22-13-14-27(5,25(21)30)26(22,3)4/h7,11-12,16-17,22H,2,6,8-10,13-15,18H2,1,3-5H3,(H,28,29).
What are the key properties of N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide?
N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide has a molecular weight of 423.60 g/mol, XLogP of 5.86, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-hexoxy-5-[(4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanylidene)methyl]phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 67806258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).