methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C21H19ClN2O5 — CID 5153288

IUPACmethyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COc2ccc(Cl)c(C)c2)o1
InChIInChI=1S/C21H19ClN2O5/c1-11-8-13(4-6-16(11)22)27-10-14-5-7-17(29-14)19-15(9-23)20(24)28-12(2)18(19)21(25)26-3/h4-8,19H,10,24H2,1-3H3
InChIKeyPETQZIKYBRDRRZ-UHFFFAOYSA-N
MW414.85 g/mol
LogP4.08
Rot. Bonds5

About methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 5153288) has the molecular formula C21H19ClN2O5 and a molecular weight of 414.85 g/mol. Its IUPAC name is methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID5153288
Molecular FormulaC21H19ClN2O5
Molecular Weight414.85 g/mol
Exact Mass414.10
IUPAC Namemethyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COc2ccc(Cl)c(C)c2)o1
InChIInChI=1S/C21H19ClN2O5/c1-11-8-13(4-6-16(11)22)27-10-14-5-7-17(29-14)19-15(9-23)20(24)28-12(2)18(19)21(25)26-3/h4-8,19H,10,24H2,1-3H3
InChIKeyPETQZIKYBRDRRZ-UHFFFAOYSA-N
XLogP4.08
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.85
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

methyl (4S)-6-amino-4-[5-[(4-bromophenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1226230
methyl (4S)-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carboxylate
CID 51552436
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
methyl 6-amino-5-cyano-4-(2,5-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 3240776
ethyl 6-amino-5-cyano-2-methyl-4-(2-methyl-4-phenylmethoxyphenyl)-4H-pyran-3-carboxylate
CID 169390505
methyl (4R)-6-amino-5-cyano-4-(4-methoxycarbonylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 708912
methyl 6-amino-5-cyano-2-methyl-4-(4-propan-2-ylphenyl)-4H-pyran-3-carboxylate
CID 3156236
methyl (4S)-6-amino-5-cyano-2-methyl-4-thiophen-2-yl-4H-pyran-3-carboxylate
CID 679385
5-[(4-chloro-3-methylphenoxy)methyl]-N-(2-hydroxyethyl)furan-2-carboxamide
CID 19416994
ethyl 6-amino-5-cyano-4-(4-methoxy-2-methylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169390462
methyl (4S)-6-amino-4-[3-[(4-chloro-2-methylphenoxy)methyl]-2,5-dimethylphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1289733
methyl (4S)-6-amino-5-cyano-4-(5-ethylthiophen-2-yl)-2-methyl-4H-pyran-3-carboxylate
CID 679387

Frequently Asked Questions

What is the IUPAC name of methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 5153288) is methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is COC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(COc2ccc(Cl)c(C)c2)o1.
What is the InChIKey of methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is PETQZIKYBRDRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O5/c1-11-8-13(4-6-16(11)22)27-10-14-5-7-17(29-14)19-15(9-23)20(24)28-12(2)18(19)21(25)26-3/h4-8,19H,10,24H2,1-3H3.
What are the key properties of methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 414.85 g/mol, XLogP of 4.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-amino-4-[5-[(4-chloro-3-methylphenoxy)methyl]furan-2-yl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 5153288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).