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

C26H25ClFNO6 — CID 6547413

IUPACethyl (4R)-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)[C@H]1c1ccc(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/t22-/m1/s1
InChIKeyULKHVATVDQTYRV-JOCHJYFZSA-N
MW501.94 g/mol
LogP4.92
Rot. Bonds7

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

ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (PubChem CID 6547413) has the molecular formula C26H25ClFNO6 and a molecular weight of 501.94 g/mol. Its IUPAC name is ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate.

Molecular Properties

Compound Nameethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
PubChem CID6547413
Molecular FormulaC26H25ClFNO6
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Nameethyl (4R)-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)[C@H]1c1ccc(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/t22-/m1/s1
InChIKeyULKHVATVDQTYRV-JOCHJYFZSA-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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Related Compounds

ethyl 2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 3596794
ethyl (4S)-2-amino-4-[3-[(5-fluoro-2-nitrophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1226398
ethyl (4R)-2-amino-4-(3,4-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1045965
ethyl (4S)-2-amino-4-(4-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 6943950
ethyl (4S)-2-amino-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 985592
ethyl (4R)-2-amino-4-(3-chlorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 749395
ethyl (4S)-2-amino-4-(2,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 1019693
ethyl (4S)-2-amino-4-(2-chloro-6-fluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 980883
methyl (4R)-2-amino-4-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126147518
methyl (4S)-2-amino-4-[4-[(2,4-dichlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 126138424
ethyl 2-amino-4-(2,6-difluorophenyl)-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate
CID 42647808
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211

Frequently Asked Questions

What is the IUPAC name of ethyl (4R)-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 (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate (CID 6547413) is ethyl (4R)-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 (4R)-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 (4R)-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)[C@H]1c1ccc(OC)c(COc2ccc(F)c(Cl)c2)c1.
What is the InChIKey of ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
The InChIKey is ULKHVATVDQTYRV-JOCHJYFZSA-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/t22-/m1/s1.
What are the key properties of ethyl (4R)-2-amino-4-[3-[(3-chloro-4-fluorophenoxy)methyl]-4-methoxyphenyl]-5-oxo-4,6,7,8-tetrahydrochromene-3-carboxylate?
ethyl (4R)-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 (4R)-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 6547413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).