butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate

C20H20FNO3 — CID 7927008

IUPACbutyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-2-3-13-25-20(24)16-8-10-18(11-9-16)22-19(23)12-7-15-5-4-6-17(21)14-15/h4-12,14H,2-3,13H2,1H3,(H,22,23)/b12-7+
InChIKeyBZNPMRLEWJOZCE-KPKJPENVSA-N
MW341.38 g/mol
LogP4.43
Rot. Bonds7

About butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate

butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate (PubChem CID 7927008) has the molecular formula C20H20FNO3 and a molecular weight of 341.38 g/mol. Its IUPAC name is butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
PubChem CID7927008
Molecular FormulaC20H20FNO3
Molecular Weight341.38 g/mol
Exact Mass341.14
IUPAC Namebutyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1
InChIInChI=1S/C20H20FNO3/c1-2-3-13-25-20(24)16-8-10-18(11-9-16)22-19(23)12-7-15-5-4-6-17(21)14-15/h4-12,14H,2-3,13H2,1H3,(H,22,23)/b12-7+
InChIKeyBZNPMRLEWJOZCE-KPKJPENVSA-N
XLogP4.43
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.38
LogP ≤ 54.43
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'}

Analyze butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

butyl 4-[[(Z)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 2165276
4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzamide
CID 2677129
butyl 4-[[(E)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19169814
pentyl 4-[[(E)-3-(4-butoxy-3-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19236800
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
hexyl 4-[[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 19173123
(E)-3-(3-fluorophenyl)-N-[4-(trifluoromethoxy)phenyl]prop-2-enamide
CID 2678287
ethyl 4-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]benzoate
CID 3386200
3-(3-fluorophenyl)-N-[4-(hydroxymethyl)phenyl]prop-2-enamide
CID 77042676
butyl 4-[(4-fluorophenyl)carbamoylamino]benzoate
CID 11624073
ethyl 4-[[(E)-2-(3-fluorophenyl)ethenyl]carbamoylamino]benzoate
CID 108906070

Frequently Asked Questions

What is the IUPAC name of butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate?
The IUPAC name of butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate (CID 7927008) is butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate.
What is the SMILES notation for butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate?
The canonical SMILES for butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)/C=C/c2cccc(F)c2)cc1.
What is the InChIKey of butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate?
The InChIKey is BZNPMRLEWJOZCE-KPKJPENVSA-N. The full InChI is InChI=1S/C20H20FNO3/c1-2-3-13-25-20(24)16-8-10-18(11-9-16)22-19(23)12-7-15-5-4-6-17(21)14-15/h4-12,14H,2-3,13H2,1H3,(H,22,23)/b12-7+.
What are the key properties of butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate?
butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate has a molecular weight of 341.38 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[[(E)-3-(3-fluorophenyl)prop-2-enoyl]amino]benzoate is sourced from PubChem (CID 7927008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).