ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate

C21H21ClFNO2 — CID 118348712

IUPACethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CNc2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2C1
InChIInChI=1S/C21H21ClFNO2/c1-3-26-21(25)16-11-15-8-7-14(10-19(15)24-12-16)9-13(2)20-17(22)5-4-6-18(20)23/h4-10,16,24H,3,11-12H2,1-2H3/b13-9+
InChIKeyBGGFGZLEADFGDI-UKTHLTGXSA-N
MW373.86 g/mol
LogP5.19
Rot. Bonds4

About ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate

ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 118348712) has the molecular formula C21H21ClFNO2 and a molecular weight of 373.86 g/mol. Its IUPAC name is ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID118348712
Molecular FormulaC21H21ClFNO2
Molecular Weight373.86 g/mol
Exact Mass373.12
IUPAC Nameethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1CNc2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2C1
InChIInChI=1S/C21H21ClFNO2/c1-3-26-21(25)16-11-15-8-7-14(10-19(15)24-12-16)9-13(2)20-17(22)5-4-6-18(20)23/h4-10,16,24H,3,11-12H2,1-2H3/b13-9+
InChIKeyBGGFGZLEADFGDI-UKTHLTGXSA-N
XLogP5.19
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.86
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinolin-3-yl]propan-2-one
CID 144958523
ethane;ethyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 91170420
(2R,3R)-6-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 144958312
ethyl 1-[3-[(3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-yl]propyl]piperidine-4-carboxylate
CID 135251085
ethyl (3R)-6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 99866901
ethyl 6-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 58241445
7-[2-(2-chloro-6-fluorophenyl)ethyl]-1,2,3,4-tetrahydroquinoline-3-carboxylic acid
CID 174826354
ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 123325588
1-[1-amino-1-chloro-3-(ethylamino)propan-2-yl]sulfonyl-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline-3-carboxylic acid
CID 129306929
(2R,3R)-7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-2-methyl-1-(3-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-3-amine
CID 129293327
ethyl (3S)-8-bromo-1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 67755456
propyl 1,2,3,4-tetrahydroquinoline-3-carboxylate
CID 106902748

Frequently Asked Questions

What is the IUPAC name of ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 118348712) is ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1CNc2cc(/C=C(\C)c3c(F)cccc3Cl)ccc2C1.
What is the InChIKey of ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is BGGFGZLEADFGDI-UKTHLTGXSA-N. The full InChI is InChI=1S/C21H21ClFNO2/c1-3-26-21(25)16-11-15-8-7-14(10-19(15)24-12-16)9-13(2)20-17(22)5-4-6-18(20)23/h4-10,16,24H,3,11-12H2,1-2H3/b13-9+.
What are the key properties of ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 373.86 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[(E)-2-(2-chloro-6-fluorophenyl)prop-1-enyl]-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 118348712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).