[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate

C25H20N2O3 — CID 19120701

IUPAC[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C25H20N2O3/c1-16-7-9-18(10-8-16)24-20-12-11-19(14-22(20)30-25(27)21(24)15-26)29-23(28)13-17-5-3-2-4-6-17/h2-12,14,24H,13,27H2,1H3
InChIKeyJZRCLACHGQIYBK-UHFFFAOYSA-N
MW396.45 g/mol
LogP4.36
Rot. Bonds4

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

[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19120701) has the molecular formula C25H20N2O3 and a molecular weight of 396.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19120701
Molecular FormulaC25H20N2O3
Molecular Weight396.45 g/mol
Exact Mass396.15
IUPAC Name[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C25H20N2O3/c1-16-7-9-18(10-8-16)24-20-12-11-19(14-22(20)30-25(27)21(24)15-26)29-23(28)13-17-5-3-2-4-6-17/h2-12,14,24H,13,27H2,1H3
InChIKeyJZRCLACHGQIYBK-UHFFFAOYSA-N
XLogP4.36
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122696
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120941
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122457
[2-amino-3-cyano-4-(4-phenylmethoxyphenyl)-4H-chromen-7-yl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 19121368
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19126471
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19123709
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-(2,3-dimethylphenoxy)acetate
CID 19120682
[2-amino-4-[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-phenylacetate
CID 19127092

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19120701) is [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate is Cc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is JZRCLACHGQIYBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O3/c1-16-7-9-18(10-8-16)24-20-12-11-19(14-22(20)30-25(27)21(24)15-26)29-23(28)13-17-5-3-2-4-6-17/h2-12,14,24H,13,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 396.45 g/mol, XLogP of 4.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate is sourced from PubChem (CID 19120701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).