ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

C18H19ClN2O4 — CID 169390498

IUPACethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CCl)c1
InChIInChI=1S/C18H19ClN2O4/c1-4-24-18(22)15-10(2)25-17(21)13(9-20)16(15)11-5-6-14(23-3)12(7-11)8-19/h5-7,16H,4,8,21H2,1-3H3
InChIKeyOLTFLJACAZGDPN-UHFFFAOYSA-N
MW362.81 g/mol
LogP3.08
Rot. Bonds5

About ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate

ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 169390498) has the molecular formula C18H19ClN2O4 and a molecular weight of 362.81 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID169390498
Molecular FormulaC18H19ClN2O4
Molecular Weight362.81 g/mol
Exact Mass362.10
IUPAC Nameethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CCl)c1
InChIInChI=1S/C18H19ClN2O4/c1-4-24-18(22)15-10(2)25-17(21)13(9-20)16(15)11-5-6-14(23-3)12(7-11)8-19/h5-7,16H,4,8,21H2,1-3H3
InChIKeyOLTFLJACAZGDPN-UHFFFAOYSA-N
XLogP3.08
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.81
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate with MolForge

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Related Compounds

ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(3-methoxyphenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392052
ethyl 6-amino-4-[3-[(4-chloro-3-methylphenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391211
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4256930
ethyl 6-amino-5-cyano-4-[4-methoxy-3-[(4-methyl-2-nitrophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391200
methyl (4S)-6-amino-4-[3-[(2-chlorophenoxy)methyl]-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 995715
ethyl 6-amino-5-cyano-4-[3-[(dimethylamino)methyl]-4-propan-2-yloxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391302
ethyl (4R)-6-amino-5-cyano-4-(3-methoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 914620
ethyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-phenyl-4H-pyran-3-carboxylate
CID 3160932
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 169390498) is ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OC)c(CCl)c1.
What is the InChIKey of ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is OLTFLJACAZGDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O4/c1-4-24-18(22)15-10(2)25-17(21)13(9-20)16(15)11-5-6-14(23-3)12(7-11)8-19/h5-7,16H,4,8,21H2,1-3H3.
What are the key properties of ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 362.81 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 169390498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).