butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate

C19H19BrFNO2 — CID 68882196

IUPACbutyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C(/Nc1ccc(Br)cc1)c1cccc(F)c1
InChIInChI=1S/C19H19BrFNO2/c1-2-3-11-24-19(23)13-18(14-5-4-6-16(21)12-14)22-17-9-7-15(20)8-10-17/h4-10,12-13,22H,2-3,11H2,1H3/b18-13+
InChIKeyFNDPGEGUYMTNAH-QGOAFFKASA-N
MW392.27 g/mol
LogP5.38
Rot. Bonds7

About butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate

butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate (PubChem CID 68882196) has the molecular formula C19H19BrFNO2 and a molecular weight of 392.27 g/mol. Its IUPAC name is butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Namebutyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate
PubChem CID68882196
Molecular FormulaC19H19BrFNO2
Molecular Weight392.27 g/mol
Exact Mass391.06
IUPAC Namebutyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate
SMILESCCCCOC(=O)/C=C(/Nc1ccc(Br)cc1)c1cccc(F)c1
InChIInChI=1S/C19H19BrFNO2/c1-2-3-11-24-19(23)13-18(14-5-4-6-16(21)12-14)22-17-9-7-15(20)8-10-17/h4-10,12-13,22H,2-3,11H2,1H3/b18-13+
InChIKeyFNDPGEGUYMTNAH-QGOAFFKASA-N
XLogP5.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.27
LogP ≤ 55.38
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 butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate?
The IUPAC name of butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate (CID 68882196) is butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate.
What is the SMILES notation for butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate?
The canonical SMILES for butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate is CCCCOC(=O)/C=C(/Nc1ccc(Br)cc1)c1cccc(F)c1.
What is the InChIKey of butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate?
The InChIKey is FNDPGEGUYMTNAH-QGOAFFKASA-N. The full InChI is InChI=1S/C19H19BrFNO2/c1-2-3-11-24-19(23)13-18(14-5-4-6-16(21)12-14)22-17-9-7-15(20)8-10-17/h4-10,12-13,22H,2-3,11H2,1H3/b18-13+.
What are the key properties of butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate?
butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate has a molecular weight of 392.27 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (E)-3-(4-bromoanilino)-3-(3-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 68882196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).