(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

C17H15FO2 — CID 6232920

IUPAC(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(OC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C17H15FO2/c1-12-4-3-5-16(13(12)2)20-17(19)11-8-14-6-9-15(18)10-7-14/h3-11H,1-2H3/b11-8+
InChIKeyBJSUESKZKSYNDP-DHZHZOJOSA-N
MW270.30 g/mol
LogP4.06
Rot. Bonds3

About (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate

(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (PubChem CID 6232920) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.

Molecular Properties

Compound Name(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
PubChem CID6232920
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Name(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
SMILESCc1cccc(OC(=O)/C=C/c2ccc(F)cc2)c1C
InChIInChI=1S/C17H15FO2/c1-12-4-3-5-16(13(12)2)20-17(19)11-8-14-6-9-15(18)10-7-14/h3-11H,1-2H3/b11-8+
InChIKeyBJSUESKZKSYNDP-DHZHZOJOSA-N
XLogP4.06
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2,4-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 6128285
(2-methylphenyl) (E)-3-(4-methylphenyl)prop-2-enoate
CID 19177201
(2-methylquinolin-8-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 2713097
(4,8-dimethyl-2-oxochromen-7-yl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 7917069
(2,3-dimethylphenyl) 4-fluorobenzoate
CID 837549
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
[(E)-3-(4-fluorophenyl)prop-2-enoyl] (E)-3-(4-fluorophenyl)prop-2-enoate
CID 11726774
(4-chloro-3-methylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 917955
(4-chloro-3-methylphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 917954
(2-methylphenyl) 3-(4-ethoxyphenyl)prop-2-enoate
CID 731126

Frequently Asked Questions

What is the IUPAC name of (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The IUPAC name of (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate (CID 6232920) is (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate.
What is the SMILES notation for (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The canonical SMILES for (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is Cc1cccc(OC(=O)/C=C/c2ccc(F)cc2)c1C.
What is the InChIKey of (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
The InChIKey is BJSUESKZKSYNDP-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H15FO2/c1-12-4-3-5-16(13(12)2)20-17(19)11-8-14-6-9-15(18)10-7-14/h3-11H,1-2H3/b11-8+.
What are the key properties of (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate?
(2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate has a molecular weight of 270.30 g/mol, XLogP of 4.06, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dimethylphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate is sourced from PubChem (CID 6232920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).