[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

C27H24N2O4 — CID 19120682

IUPAC[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4C)ccc32)cc1
InChIInChI=1S/C27H24N2O4/c1-16-7-9-19(10-8-16)26-21-12-11-20(13-24(21)33-27(29)22(26)14-28)32-25(30)15-31-23-6-4-5-17(2)18(23)3/h4-13,26H,15,29H2,1-3H3
InChIKeyVCTCKJCMDWUHNX-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.81
Rot. Bonds5

About [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate

[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (PubChem CID 19120682) has the molecular formula C27H24N2O4 and a molecular weight of 440.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
PubChem CID19120682
Molecular FormulaC27H24N2O4
Molecular Weight440.50 g/mol
Exact Mass440.17
IUPAC Name[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4C)ccc32)cc1
InChIInChI=1S/C27H24N2O4/c1-16-7-9-19(10-8-16)26-21-12-11-20(13-24(21)33-27(29)22(26)14-28)32-25(30)15-31-23-6-4-5-17(2)18(23)3/h4-13,26H,15,29H2,1-3H3
InChIKeyVCTCKJCMDWUHNX-UHFFFAOYSA-N
XLogP4.81
TPSA94.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19125714
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123877
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(4-chloro-3,5-dimethylphenoxy)acetate
CID 19120678
[2-amino-3-cyano-4-(3-methoxy-4-pentoxyphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123317
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122082
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19123557
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125440
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19120886
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19125120
methyl 4-[2-amino-3-cyano-7-[2-(2,6-dimethylphenoxy)acetyl]oxy-4H-chromen-4-yl]benzoate
CID 19124579
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate (CID 19120682) is [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is Cc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4cccc(C)c4C)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
The InChIKey is VCTCKJCMDWUHNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O4/c1-16-7-9-19(10-8-16)26-21-12-11-20(13-24(21)33-27(29)22(26)14-28)32-25(30)15-31-23-6-4-5-17(2)18(23)3/h4-13,26H,15,29H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate?
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate has a molecular weight of 440.50 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate is sourced from PubChem (CID 19120682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).