ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate

C23H18FNO2 — CID 1049966

IUPACethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12
InChIInChI=1S/C23H18FNO2/c1-2-27-22(26)14-17-13-21(16-7-10-18(24)11-8-16)25-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13H,2,14H2,1H3
InChIKeyGYLMXEAZQPHGCX-UHFFFAOYSA-N
MW359.40 g/mol
LogP5.30
Rot. Bonds4

About ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate

ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate (PubChem CID 1049966) has the molecular formula C23H18FNO2 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate
PubChem CID1049966
Molecular FormulaC23H18FNO2
Molecular Weight359.40 g/mol
Exact Mass359.13
IUPAC Nameethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate
SMILESCCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12
InChIInChI=1S/C23H18FNO2/c1-2-27-22(26)14-17-13-21(16-7-10-18(24)11-8-16)25-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13H,2,14H2,1H3
InChIKeyGYLMXEAZQPHGCX-UHFFFAOYSA-N
XLogP5.30
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.40
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

Sodium 9-fluoro-3-(4-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 23671800
Sodium 6-fluoro-3-methyl-2-(5-phenylnaphthalen-1-yl)quinoline-4-carboxylate
CID 23699181
Sodium 9-fluoro-3-(2-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 44336240
Sodium 9-fluoro-3-(3-methylphenyl)-5,6-dihydrobenzo[c]acridine-7-carboxylate
CID 44336436
(3R,3aS,4S,4aR,8aS,9aR)-4-[(E)-2-(6-fluoroquinolin-2-yl)ethenyl]-3-methyl-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44408615
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(7-methylquinolin-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44408616
(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-[(E)-2-(8-methylquinolin-2-yl)ethenyl]-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-1-one
CID 44408711
(+)-(3R,3aS,4S,4aR,8aS,9aR)-3-methyl-4-(2-(6-(3-(trifluoromethyl)phenyl)quinolin-2-yl)vinyl)-decahydronaphtho[2,3-c]furan-1(3H)-one
CID 44409033
2-[2-Methyl-4-(p-tolyl)-6,7,8,9-tetrahydrobenzo[g]quinolin-3-yl]pentanoic acid
CID 57331759
2-[3-Methyl-1-(p-tolyl)-7,8,9,10-tetrahydrobenzo[f]quinolin-2-yl]pentanoic acid
CID 69673446
(3-Phenyl-benzo[f]quinolin-1-yl)-acetic acid ethyl ester
CID 769190
2-[3-(4-Methoxyphenyl)-1-benzo[f]quinolinyl]acetic acid ethyl ester
CID 1049989

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate?
The IUPAC name of ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate (CID 1049966) is ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate is CCOC(=O)Cc1cc(-c2ccc(F)cc2)nc2ccc3ccccc3c12.
What is the InChIKey of ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate?
The InChIKey is GYLMXEAZQPHGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FNO2/c1-2-27-22(26)14-17-13-21(16-7-10-18(24)11-8-16)25-20-12-9-15-5-3-4-6-19(15)23(17)20/h3-13H,2,14H2,1H3.
What are the key properties of ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate?
ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate has a molecular weight of 359.40 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-fluorophenyl)benzo[f]quinolin-1-yl]acetate is sourced from PubChem (CID 1049966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).