2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid

C24H22N2O5 — CID 169391004

IUPAC2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccccc2CC(=O)O)cc1
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)21-14(2)31-23(26)19(13-25)22(21)16-10-8-15(9-11-16)18-7-5-4-6-17(18)12-20(27)28/h4-11,22H,3,12,26H2,1-2H3,(H,27,28)
InChIKeyYAMXZUNGBKVRKV-UHFFFAOYSA-N
MW418.45 g/mol
LogP3.63
Rot. Bonds6

About 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid

2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid (PubChem CID 169391004) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
PubChem CID169391004
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid
SMILESCCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccccc2CC(=O)O)cc1
InChIInChI=1S/C24H22N2O5/c1-3-30-24(29)21-14(2)31-23(26)19(13-25)22(21)16-10-8-15(9-11-16)18-7-5-4-6-17(18)12-20(27)28/h4-11,22H,3,12,26H2,1-2H3,(H,27,28)
InChIKeyYAMXZUNGBKVRKV-UHFFFAOYSA-N
XLogP3.63
TPSA122.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (4R)-6-amino-5-cyano-2-methyl-4-(4-phenylphenyl)-4H-pyran-3-carboxylate
CID 1035685
ethyl 6-amino-5-cyano-2-methyl-4-phenyl-4H-pyran-3-carboxylate;hydrate
CID 51056751
ethyl 6-amino-5-cyano-2-methyl-4-[4-(N-phenylanilino)phenyl]-4H-pyran-3-carboxylate
CID 169390332
ethyl 6-amino-5-cyano-4-(4-methoxy-3-phenylphenyl)-2-methyl-4H-pyran-3-carboxylate
CID 169392426
ethyl (4S)-6-amino-5-cyano-2,4-bis(4-methylphenyl)-4H-pyran-3-carboxylate
CID 139079838
ethyl 6-amino-4-[4-[(2-bromophenyl)methoxy]phenyl]-5-cyano-2-methyl-4H-pyran-3-carboxylate
CID 169391876
ethyl (4S)-6-amino-5-cyano-2-methyl-4-(4-methylsulfanylphenyl)-4H-pyran-3-carboxylate
CID 689673
ethyl (4R)-6-amino-5-cyano-2-ethyl-4-phenyl-4H-pyran-3-carboxylate
CID 766134
ethyl 6-amino-5-cyano-2-methyl-4-(4-propylphenyl)-4H-pyran-3-carboxylate
CID 169390599
ethyl 6-amino-5-cyano-4-[4-(3-fluoro-4-methylphenyl)phenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169392039
ethyl 6-amino-5-cyano-2-methyl-4-(4-nitrophenyl)-4H-pyran-3-carboxylate
CID 2831069
ethyl (4R)-6-amino-2-(chloromethyl)-5-cyano-4-phenyl-4H-pyran-3-carboxylate
CID 911237

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid?
The IUPAC name of 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid (CID 169391004) is 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid?
The canonical SMILES for 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid is CCOC(=O)C1=C(C)OC(N)=C(C#N)C1c1ccc(-c2ccccc2CC(=O)O)cc1.
What is the InChIKey of 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid?
The InChIKey is YAMXZUNGBKVRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-3-30-24(29)21-14(2)31-23(26)19(13-25)22(21)16-10-8-15(9-11-16)18-7-5-4-6-17(18)12-20(27)28/h4-11,22H,3,12,26H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid?
2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid has a molecular weight of 418.45 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)phenyl]phenyl]acetic acid is sourced from PubChem (CID 169391004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).