[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate

C18H23ClFNO3 — CID 88836375

IUPAC[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate
SMILESCCCCOC1(c2c(F)cccc2Cl)CCC(=NOC(C)=O)CC1
InChIInChI=1S/C18H23ClFNO3/c1-3-4-12-23-18(17-15(19)6-5-7-16(17)20)10-8-14(9-11-18)21-24-13(2)22/h5-7H,3-4,8-12H2,1-2H3/b21-14-
InChIKeyGBDUTLKYQAKSLL-STZFKDTASA-N
MW355.84 g/mol
LogP4.98
Rot. Bonds6

About [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate

[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate (PubChem CID 88836375) has the molecular formula C18H23ClFNO3 and a molecular weight of 355.84 g/mol. Its IUPAC name is [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate.

Molecular Properties

Compound Name[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate
PubChem CID88836375
Molecular FormulaC18H23ClFNO3
Molecular Weight355.84 g/mol
Exact Mass355.14
IUPAC Name[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate
SMILESCCCCOC1(c2c(F)cccc2Cl)CCC(=NOC(C)=O)CC1
InChIInChI=1S/C18H23ClFNO3/c1-3-4-12-23-18(17-15(19)6-5-7-16(17)20)10-8-14(9-11-18)21-24-13(2)22/h5-7H,3-4,8-12H2,1-2H3/b21-14-
InChIKeyGBDUTLKYQAKSLL-STZFKDTASA-N
XLogP4.98
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.84
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate?
The IUPAC name of [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate (CID 88836375) is [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate.
What is the SMILES notation for [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate?
The canonical SMILES for [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate is CCCCOC1(c2c(F)cccc2Cl)CCC(=NOC(C)=O)CC1.
What is the InChIKey of [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate?
The InChIKey is GBDUTLKYQAKSLL-STZFKDTASA-N. The full InChI is InChI=1S/C18H23ClFNO3/c1-3-4-12-23-18(17-15(19)6-5-7-16(17)20)10-8-14(9-11-18)21-24-13(2)22/h5-7H,3-4,8-12H2,1-2H3/b21-14-.
What are the key properties of [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate?
[[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate has a molecular weight of 355.84 g/mol, XLogP of 4.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[4-butoxy-4-(2-chloro-6-fluorophenyl)cyclohexylidene]amino] acetate is sourced from PubChem (CID 88836375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).