methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate

C28H24N2O6 — CID 19124579

IUPACmethyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1
InChIInChI=1S/C28H24N2O6/c1-16-5-4-6-17(2)26(16)34-15-24(31)35-20-11-12-21-23(13-20)36-27(30)22(14-29)25(21)18-7-9-19(10-8-18)28(32)33-3/h4-13,25H,15,30H2,1-3H3
InChIKeyKXOODHUBXNUNAH-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.29
Rot. Bonds6

About methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate

methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate (PubChem CID 19124579) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
PubChem CID19124579
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Namemethyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1
InChIInChI=1S/C28H24N2O6/c1-16-5-4-6-17(2)26(16)34-15-24(31)35-20-11-12-21-23(13-20)36-27(30)22(14-29)25(21)18-7-9-19(10-8-18)28(32)33-3/h4-13,25H,15,30H2,1-3H3
InChIKeyKXOODHUBXNUNAH-UHFFFAOYSA-N
XLogP4.29
TPSA120.87 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19125617
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(2,6-dimethylphenoxy)acetate
CID 19126257
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
methyl 4-[2-amino-3-cyano-7-(4-ethoxybenzoyl)oxy-4H-chromen-4-yl]benzoate
CID 19124570
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19121096
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate (CID 19124579) is methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4c(C)cccc4C)ccc32)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate?
The InChIKey is KXOODHUBXNUNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-16-5-4-6-17(2)26(16)34-15-24(31)35-20-11-12-21-23(13-20)36-27(30)22(14-29)25(21)18-7-9-19(10-8-18)28(32)33-3/h4-13,25H,15,30H2,1-3H3.
What are the key properties of methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate?
methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate has a molecular weight of 484.51 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate is sourced from PubChem (CID 19124579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).