ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

C22H23ClFNO2 — CID 123325588

IUPACethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C(C)=Cc3c(F)cccc3Cl)ccc2NC1C
InChIInChI=1S/C22H23ClFNO2/c1-4-27-22(26)17-12-16-11-15(8-9-21(16)25-14(17)3)13(2)10-18-19(23)6-5-7-20(18)24/h5-11,14,17,25H,4,12H2,1-3H3
InChIKeyDIHCDYXLWMYBOT-UHFFFAOYSA-N
MW387.88 g/mol
LogP5.58
Rot. Bonds4

About ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate

ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (PubChem CID 123325588) has the molecular formula C22H23ClFNO2 and a molecular weight of 387.88 g/mol. Its IUPAC name is ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
PubChem CID123325588
Molecular FormulaC22H23ClFNO2
Molecular Weight387.88 g/mol
Exact Mass387.14
IUPAC Nameethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate
SMILESCCOC(=O)C1Cc2cc(C(C)=Cc3c(F)cccc3Cl)ccc2NC1C
InChIInChI=1S/C22H23ClFNO2/c1-4-27-22(26)17-12-16-11-15(8-9-21(16)25-14(17)3)13(2)10-18-19(23)6-5-7-20(18)24/h5-11,14,17,25H,4,12H2,1-3H3
InChIKeyDIHCDYXLWMYBOT-UHFFFAOYSA-N
XLogP5.58
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.88
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate (CID 123325588) is ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is CCOC(=O)C1Cc2cc(C(C)=Cc3c(F)cccc3Cl)ccc2NC1C.
What is the InChIKey of ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
The InChIKey is DIHCDYXLWMYBOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClFNO2/c1-4-27-22(26)17-12-16-11-15(8-9-21(16)25-14(17)3)13(2)10-18-19(23)6-5-7-20(18)24/h5-11,14,17,25H,4,12H2,1-3H3.
What are the key properties of ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate?
ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate has a molecular weight of 387.88 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[1-(2-chloro-6-fluorophenyl)prop-1-en-2-yl]-2-methyl-1,2,3,4-tetrahydroquinoline-3-carboxylate is sourced from PubChem (CID 123325588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).