butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate

C20H21ClFNO2 — CID 143399342

IUPACbutyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFNO2/c1-2-3-12-25-20(24)19(13-15-6-10-18(22)11-7-15)23-14-16-4-8-17(21)9-5-16/h4-11,14,19H,2-3,12-13H2,1H3/b23-14+
InChIKeyOPAGEKHBXRNKIC-OEAKJJBVSA-N
MW361.84 g/mol
LogP4.85
Rot. Bonds8

About butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate

butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate (PubChem CID 143399342) has the molecular formula C20H21ClFNO2 and a molecular weight of 361.84 g/mol. Its IUPAC name is butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate.

Molecular Properties

Compound Namebutyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
PubChem CID143399342
Molecular FormulaC20H21ClFNO2
Molecular Weight361.84 g/mol
Exact Mass361.12
IUPAC Namebutyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate
SMILESCCCCOC(=O)C(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1
InChIInChI=1S/C20H21ClFNO2/c1-2-3-12-25-20(24)19(13-15-6-10-18(22)11-7-15)23-14-16-4-8-17(21)9-5-16/h4-11,14,19H,2-3,12-13H2,1H3/b23-14+
InChIKeyOPAGEKHBXRNKIC-OEAKJJBVSA-N
XLogP4.85
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.84
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
The IUPAC name of butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate (CID 143399342) is butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate.
What is the SMILES notation for butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
The canonical SMILES for butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate is CCCCOC(=O)C(Cc1ccc(F)cc1)/N=C/c1ccc(Cl)cc1.
What is the InChIKey of butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
The InChIKey is OPAGEKHBXRNKIC-OEAKJJBVSA-N. The full InChI is InChI=1S/C20H21ClFNO2/c1-2-3-12-25-20(24)19(13-15-6-10-18(22)11-7-15)23-14-16-4-8-17(21)9-5-16/h4-11,14,19H,2-3,12-13H2,1H3/b23-14+.
What are the key properties of butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate?
butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate has a molecular weight of 361.84 g/mol, XLogP of 4.85, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(4-chlorophenyl)methylideneamino]-3-(4-fluorophenyl)propanoate is sourced from PubChem (CID 143399342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).