chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate

C24H34ClFN2O4 — CID 142338577

IUPACchloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate
SMILESC/C=C(/CCC)COC1CC2CC23CC13.CCl.COC(=O)c1ccc(NC(N)=O)c(F)c1
InChIInChI=1S/C14H22O.C9H9FN2O3.CH3Cl/c1-3-5-10(4-2)9-15-13-6-11-7-14(11)8-12(13)14;1-15-8(13)5-2-3-7(6(10)4-5)12-9(11)14;1-2/h4,11-13H,3,5-9H2,1-2H3;2-4H,1H3,(H3,11,12,14);1H3/b10-4-;;
InChIKeyJGGQYMDBQSLXSH-QZCHPNKRSA-N
MW469.00 g/mol
LogP5.51
Rot. Bonds7

About chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate

chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate (PubChem CID 142338577) has the molecular formula C24H34ClFN2O4 and a molecular weight of 469.00 g/mol. Its IUPAC name is chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate.

Molecular Properties

Compound Namechloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate
PubChem CID142338577
Molecular FormulaC24H34ClFN2O4
Molecular Weight469.00 g/mol
Exact Mass468.22
IUPAC Namechloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate
SMILESC/C=C(/CCC)COC1CC2CC23CC13.CCl.COC(=O)c1ccc(NC(N)=O)c(F)c1
InChIInChI=1S/C14H22O.C9H9FN2O3.CH3Cl/c1-3-5-10(4-2)9-15-13-6-11-7-14(11)8-12(13)14;1-15-8(13)5-2-3-7(6(10)4-5)12-9(11)14;1-2/h4,11-13H,3,5-9H2,1-2H3;2-4H,1H3,(H3,11,12,14);1H3/b10-4-;;
InChIKeyJGGQYMDBQSLXSH-QZCHPNKRSA-N
XLogP5.51
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.00
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate?
The IUPAC name of chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate (CID 142338577) is chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate.
What is the SMILES notation for chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate?
The canonical SMILES for chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate is C/C=C(/CCC)COC1CC2CC23CC13.CCl.COC(=O)c1ccc(NC(N)=O)c(F)c1.
What is the InChIKey of chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate?
The InChIKey is JGGQYMDBQSLXSH-QZCHPNKRSA-N. The full InChI is InChI=1S/C14H22O.C9H9FN2O3.CH3Cl/c1-3-5-10(4-2)9-15-13-6-11-7-14(11)8-12(13)14;1-15-8(13)5-2-3-7(6(10)4-5)12-9(11)14;1-2/h4,11-13H,3,5-9H2,1-2H3;2-4H,1H3,(H3,11,12,14);1H3/b10-4-;;.
What are the key properties of chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate?
chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate has a molecular weight of 469.00 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethane;4-[(2Z)-2-ethylidenepentoxy]tricyclo[4.1.0.01,3]heptane;methyl 4-(carbamoylamino)-3-fluorobenzoate is sourced from PubChem (CID 142338577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).