ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate

C23H21ClN2O4 — CID 1050870

IUPACethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN2O4/c1-3-19-21(23(27)28-4-2)20(18(13-25)22(26)30-19)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h5-12,20H,3-4,26H2,1-2H3/t20-/m0/s1
InChIKeyHXUNLVHMJZWDNQ-FQEVSTJZSA-N
MW424.88 g/mol
LogP5.17
Rot. Bonds6

About ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate (PubChem CID 1050870) has the molecular formula C23H21ClN2O4 and a molecular weight of 424.88 g/mol. Its IUPAC name is ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
PubChem CID1050870
Molecular FormulaC23H21ClN2O4
Molecular Weight424.88 g/mol
Exact Mass424.12
IUPAC Nameethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1
InChIInChI=1S/C23H21ClN2O4/c1-3-19-21(23(27)28-4-2)20(18(13-25)22(26)30-19)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h5-12,20H,3-4,26H2,1-2H3/t20-/m0/s1
InChIKeyHXUNLVHMJZWDNQ-FQEVSTJZSA-N
XLogP5.17
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.88
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4S)-6-amino-4-(3-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 792038
ethyl 6-amino-5-cyano-2-ethyl-4-(3-methoxyphenyl)-4H-pyran-3-carboxylate
CID 2839580
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-4-(3-chlorophenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 2839129
methyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 7310360
ethyl (4R)-6-amino-4-(4-chlorophenyl)-5-cyano-2-propyl-4H-pyran-3-carboxylate
CID 696097
ethyl 6-amino-4-(3-bromophenyl)-2-(chloromethyl)-5-cyano-4H-pyran-3-carboxylate
CID 3811479
ethyl (4S)-6-amino-5-cyano-2-ethyl-4-(4-hydroxyphenyl)-4H-pyran-3-carboxylate
CID 766000
ethyl (4R)-6-amino-4-(4-bromophenyl)-5-cyano-2-ethyl-4H-pyran-3-carboxylate
CID 1068121
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237
ethyl 6-amino-5-cyano-4-[4-(2,4-dichlorophenoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392254

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate (CID 1050870) is ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CC)OC(N)=C(C#N)[C@@H]1c1cccc(Oc2ccc(Cl)cc2)c1.
What is the InChIKey of ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
The InChIKey is HXUNLVHMJZWDNQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H21ClN2O4/c1-3-19-21(23(27)28-4-2)20(18(13-25)22(26)30-19)14-6-5-7-17(12-14)29-16-10-8-15(24)9-11-16/h5-12,20H,3-4,26H2,1-2H3/t20-/m0/s1.
What are the key properties of ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate?
ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate has a molecular weight of 424.88 g/mol, XLogP of 5.17, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4S)-6-amino-4-[3-(4-chlorophenoxy)phenyl]-5-cyano-2-ethyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 1050870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).