(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

C23H20FNO3 — CID 57390962

IUPAC(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H20FNO3/c1-27-19-9-12-23(28-2)17(13-19)6-11-22(26)16-5-10-21(25)20(14-16)15-3-7-18(24)8-4-15/h3-14H,25H2,1-2H3/b11-6+
InChIKeyLZXNQKPQJDNXKK-IZZDOVSWSA-N
MW377.42 g/mol
LogP4.99
Rot. Bonds6

About (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one

(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (PubChem CID 57390962) has the molecular formula C23H20FNO3 and a molecular weight of 377.42 g/mol. Its IUPAC name is (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
PubChem CID57390962
Molecular FormulaC23H20FNO3
Molecular Weight377.42 g/mol
Exact Mass377.14
IUPAC Name(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one
SMILESCOc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1
InChIInChI=1S/C23H20FNO3/c1-27-19-9-12-23(28-2)17(13-19)6-11-22(26)16-5-10-21(25)20(14-16)15-3-7-18(24)8-4-15/h3-14H,25H2,1-2H3/b11-6+
InChIKeyLZXNQKPQJDNXKK-IZZDOVSWSA-N
XLogP4.99
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.42
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one (CID 57390962) is (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is COc1ccc(OC)c(/C=C/C(=O)c2ccc(N)c(-c3ccc(F)cc3)c2)c1.
What is the InChIKey of (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
The InChIKey is LZXNQKPQJDNXKK-IZZDOVSWSA-N. The full InChI is InChI=1S/C23H20FNO3/c1-27-19-9-12-23(28-2)17(13-19)6-11-22(26)16-5-10-21(25)20(14-16)15-3-7-18(24)8-4-15/h3-14H,25H2,1-2H3/b11-6+.
What are the key properties of (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one?
(E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one has a molecular weight of 377.42 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-amino-3-(4-fluorophenyl)phenyl]-3-(2,5-dimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 57390962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).