ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

C26H25ClFNO6 — CID 3596794

IUPACethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H25ClFNO6/c1-3-33-26(31)24-22(23-19(30)5-4-6-21(23)35-25(24)29)14-7-10-20(32-2)15(11-14)13-34-16-8-9-18(28)17(27)12-16/h7-12,22H,3-6,13,29H2,1-2H3
InChIKeyULKHVATVDQTYRV-UHFFFAOYSA-N
MW501.94 g/mol
LogP4.92
Rot. Bonds7

About ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate

ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 3596794) has the molecular formula C26H25ClFNO6 and a molecular weight of 501.94 g/mol. Its IUPAC name is ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID3596794
Molecular FormulaC26H25ClFNO6
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Nameethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
SMILESCCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1
InChIInChI=1S/C26H25ClFNO6/c1-3-33-26(31)24-22(23-19(30)5-4-6-21(23)35-25(24)29)14-7-10-20(32-2)15(11-14)13-34-16-8-9-18(28)17(27)12-16/h7-12,22H,3-6,13,29H2,1-2H3
InChIKeyULKHVATVDQTYRV-UHFFFAOYSA-N
XLogP4.92
TPSA97.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.94
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The IUPAC name of ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 3596794) is ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.
What is the SMILES notation for ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The canonical SMILES for ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is CCOC(=O)C1=C(N)OC2=C(C(=O)CCC2)C1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is ULKHVATVDQTYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClFNO6/c1-3-33-26(31)24-22(23-19(30)5-4-6-21(23)35-25(24)29)14-7-10-20(32-2)15(11-14)13-34-16-8-9-18(28)17(27)12-16/h7-12,22H,3-6,13,29H2,1-2H3.
What are the key properties of ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate has a molecular weight of 501.94 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate is sourced from PubChem (CID 3596794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).