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

C24H23FN2O5 — CID 4256930

IUPACethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C24H23FN2O5/c1-4-30-24(28)21-14(2)32-23(27)18(12-26)22(21)16-7-10-19(20(11-16)29-3)31-13-15-5-8-17(25)9-6-15/h5-11,22H,4,13,27H2,1-3H3
InChIKeyYVBCTJIKCFFSJW-UHFFFAOYSA-N
MW438.46 g/mol
LogP4.06
Rot. Bonds7

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

ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (PubChem CID 4256930) has the molecular formula C24H23FN2O5 and a molecular weight of 438.46 g/mol. Its IUPAC name is ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
PubChem CID4256930
Molecular FormulaC24H23FN2O5
Molecular Weight438.46 g/mol
Exact Mass438.16
IUPAC Nameethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C24H23FN2O5/c1-4-30-24(28)21-14(2)32-23(27)18(12-26)22(21)16-7-10-19(20(11-16)29-3)31-13-15-5-8-17(25)9-6-15/h5-11,22H,4,13,27H2,1-3H3
InChIKeyYVBCTJIKCFFSJW-UHFFFAOYSA-N
XLogP4.06
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Related Compounds

methyl (4R)-6-amino-5-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 1043038
ethyl (4S)-6-amino-5-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 6966144
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390832
ethyl 6-amino-5-cyano-4-[3-ethoxy-4-[(3-fluorophenyl)methoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4267394
ethyl 6-amino-5-cyano-4-(3-methoxy-4-pentoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169391017
ethyl 6-amino-4-[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 5191435
ethyl 6-amino-4-[3-(chloromethyl)-4-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169390498
ethyl 6-amino-5-cyano-4-[3-[(4-fluorophenoxy)methyl]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169390839
methyl 6-amino-5-cyano-4-(3,4-dimethoxyphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 2893094
ethyl 6-amino-5-cyano-4-[3-methoxy-4-(3-phenylprop-2-enoxy)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391873
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 4-fluorobenzoate
CID 19126948
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 4-methoxybenzoate
CID 19127261

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate (CID 4256930) is ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(OCc2ccc(F)cc2)c(OC)c1.
What is the InChIKey of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is YVBCTJIKCFFSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FN2O5/c1-4-30-24(28)21-14(2)32-23(27)18(12-26)22(21)16-7-10-19(20(11-16)29-3)31-13-15-5-8-17(25)9-6-15/h5-11,22H,4,13,27H2,1-3H3.
What are the key properties of ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 438.46 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-5-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 4256930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).