(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate

C20H16FNO3 — CID 2512219

IUPAC(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2ccc3ccccc3n2)cc1F
InChIInChI=1S/C20H16FNO3/c1-24-19-10-6-14(12-17(19)21)13-25-20(23)11-9-16-8-7-15-4-2-3-5-18(15)22-16/h2-12H,13H2,1H3/b11-9+
InChIKeyBKJUDIXLKAKWHW-PKNBQFBNSA-N
MW337.35 g/mol
LogP4.14
Rot. Bonds5

About (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate

(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate (PubChem CID 2512219) has the molecular formula C20H16FNO3 and a molecular weight of 337.35 g/mol. Its IUPAC name is (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate.

Molecular Properties

Compound Name(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate
PubChem CID2512219
Molecular FormulaC20H16FNO3
Molecular Weight337.35 g/mol
Exact Mass337.11
IUPAC Name(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate
SMILESCOc1ccc(COC(=O)/C=C/c2ccc3ccccc3n2)cc1F
InChIInChI=1S/C20H16FNO3/c1-24-19-10-6-14(12-17(19)21)13-25-20(23)11-9-16-8-7-15-4-2-3-5-18(15)22-16/h2-12H,13H2,1H3/b11-9+
InChIKeyBKJUDIXLKAKWHW-PKNBQFBNSA-N
XLogP4.14
TPSA48.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-quinolin-2-ylprop-2-enoate
CID 513392
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enoate
CID 7792679
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3-methoxy-4-prop-2-enoxyphenyl)prop-2-enoate
CID 7680810
[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methyl 3-quinolin-2-ylprop-2-enoate
CID 71953116
(3-fluoro-4-methoxyphenyl)methyl naphthalene-1-carboxylate
CID 7785264
N-ethyl-N-[(3-fluoro-4-methoxyphenyl)methyl]quinoline-2-carboxamide
CID 18115688
(3-fluoro-4-methoxyphenyl)methyl (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724427
2-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]quinoline
CID 112781074
(3-fluoro-4-methoxyphenyl)methyl 2,6-dimethoxybenzoate
CID 2629779
[2-(tert-butylamino)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795843
[2-(2,4-dichlorophenyl)-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 46795855
(3-fluoro-4-methoxyphenyl)methyl 2-aminoacetate
CID 94256668

Frequently Asked Questions

What is the IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The IUPAC name of (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate (CID 2512219) is (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate.
What is the SMILES notation for (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The canonical SMILES for (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate is COc1ccc(COC(=O)/C=C/c2ccc3ccccc3n2)cc1F.
What is the InChIKey of (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
The InChIKey is BKJUDIXLKAKWHW-PKNBQFBNSA-N. The full InChI is InChI=1S/C20H16FNO3/c1-24-19-10-6-14(12-17(19)21)13-25-20(23)11-9-16-8-7-15-4-2-3-5-18(15)22-16/h2-12H,13H2,1H3/b11-9+.
What are the key properties of (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate?
(3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate has a molecular weight of 337.35 g/mol, XLogP of 4.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-fluoro-4-methoxyphenyl)methyl (E)-3-quinolin-2-ylprop-2-enoate is sourced from PubChem (CID 2512219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).