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

C24H22BrFN2O5 — CID 3881800

IUPACethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C24H22BrFN2O5/c1-4-31-24(29)20-13(2)33-23(28)17(11-27)21(20)15-9-18(25)22(19(10-15)30-3)32-12-14-6-5-7-16(26)8-14/h5-10,21H,4,12,28H2,1-3H3
InChIKeyMSZGDGJUBJNAPO-UHFFFAOYSA-N
MW517.35 g/mol
LogP4.82
Rot. Bonds7

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

ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3881800) has the molecular formula C24H22BrFN2O5 and a molecular weight of 517.35 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3881800
Molecular FormulaC24H22BrFN2O5
Molecular Weight517.35 g/mol
Exact Mass516.07
IUPAC Nameethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1
InChIInChI=1S/C24H22BrFN2O5/c1-4-31-24(29)20-13(2)33-23(28)17(11-27)21(20)15-9-18(25)22(19(10-15)30-3)32-12-14-6-5-7-16(26)8-14/h5-10,21H,4,12,28H2,1-3H3
InChIKeyMSZGDGJUBJNAPO-UHFFFAOYSA-N
XLogP4.82
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.35
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3881800) is ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCc2cccc(F)c2)c(OC)c1.
What is the InChIKey of ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is MSZGDGJUBJNAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrFN2O5/c1-4-31-24(29)20-13(2)33-23(28)17(11-27)21(20)15-9-18(25)22(19(10-15)30-3)32-12-14-6-5-7-16(26)8-14/h5-10,21H,4,12,28H2,1-3H3.
What are the key properties of ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 517.35 g/mol, XLogP of 4.82, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-bromo-4-[(3-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3881800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).