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

C25H23Br2N3O6 — CID 3999321

IUPACethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C25H23Br2N3O6/c1-4-34-25(32)21-13(2)36-24(29)17(11-28)22(21)14-9-18(27)23(19(10-14)33-3)35-12-20(31)30-16-7-5-15(26)6-8-16/h5-10,22H,4,12,29H2,1-3H3,(H,30,31)
InChIKeyQCQYTDDOVUABFM-UHFFFAOYSA-N
MW621.28 g/mol
LogP4.88
Rot. Bonds8

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

ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (PubChem CID 3999321) has the molecular formula C25H23Br2N3O6 and a molecular weight of 621.28 g/mol. Its IUPAC name is ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
PubChem CID3999321
Molecular FormulaC25H23Br2N3O6
Molecular Weight621.28 g/mol
Exact Mass619.00
IUPAC Nameethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1
InChIInChI=1S/C25H23Br2N3O6/c1-4-34-25(32)21-13(2)36-24(29)17(11-28)22(21)14-9-18(27)23(19(10-14)33-3)35-12-20(31)30-16-7-5-15(26)6-8-16/h5-10,22H,4,12,29H2,1-3H3,(H,30,31)
InChIKeyQCQYTDDOVUABFM-UHFFFAOYSA-N
XLogP4.88
TPSA132.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.28
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

ethyl 6-amino-4-[3-bromo-4-(2-ethoxy-2-oxoethoxy)-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392072
ethyl (4R)-6-amino-4-(3-bromo-4,5-dimethoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 1096082
2-[4-(2-amino-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-chromen-4-yl)-2-bromo-6-methoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 4987585
ethyl 6-amino-4-[2-bromo-5-methoxy-4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169392104
ethyl 6-amino-4-[3-bromo-4-[(2-fluorophenyl)methoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 4261240
ethyl 6-amino-4-(3-bromo-5-ethoxy-4-prop-2-ynoxyphenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3917986
ethyl 6-amino-5-cyano-2-methyl-4-[3-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-4H-pyran-3-carboxylate
CID 3986035
2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2,6-dimethoxyphenoxy]propanoic acid
CID 169391620
ethyl 6-amino-4-[4-[2-(3-chloro-2-methylanilino)-2-oxoethoxy]-3-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 3896605
ethyl 4-(4-acetyloxy-3-chloro-5-methoxyphenyl)-6-amino-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391637
ethyl 6-amino-5-cyano-4-[2-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 4566377
2-[4-(6-amino-5-cyano-3-methyl-2,4-dihydropyrano[2,3-c]pyrazol-4-yl)-2-ethoxyphenoxy]-N-(4-bromophenyl)acetamide
CID 3505120

Frequently Asked Questions

What is the IUPAC name of ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The IUPAC name of ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate (CID 3999321) is ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate.
What is the SMILES notation for ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The canonical SMILES for ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1cc(Br)c(OCC(=O)Nc2ccc(Br)cc2)c(OC)c1.
What is the InChIKey of ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
The InChIKey is QCQYTDDOVUABFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23Br2N3O6/c1-4-34-25(32)21-13(2)36-24(29)17(11-28)22(21)14-9-18(27)23(19(10-14)33-3)35-12-20(31)30-16-7-5-15(26)6-8-16/h5-10,22H,4,12,29H2,1-3H3,(H,30,31).
What are the key properties of ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate?
ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate has a molecular weight of 621.28 g/mol, XLogP of 4.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-amino-4-[3-bromo-4-[2-(4-bromoanilino)-2-oxoethoxy]-5-methoxyphenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate is sourced from PubChem (CID 3999321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).