[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

C31H26N2O3 — CID 19120754

IUPAC[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C31H26N2O3/c1-19(2)20-10-12-22(13-11-20)30-26-15-14-24(17-28(26)36-31(33)27(30)18-32)35-29(34)16-23-8-5-7-21-6-3-4-9-25(21)23/h3-15,17,19,30H,16,33H2,1-2H3
InChIKeyVIFNPDBWMMLIOE-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.33
Rot. Bonds5

About [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate

[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19120754) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
PubChem CID19120754
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
SMILESCC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C31H26N2O3/c1-19(2)20-10-12-22(13-11-20)30-26-15-14-24(17-28(26)36-31(33)27(30)18-32)35-29(34)16-23-8-5-7-21-6-3-4-9-25(21)23/h3-15,17,19,30H,16,33H2,1-2H3
InChIKeyVIFNPDBWMMLIOE-UHFFFAOYSA-N
XLogP6.33
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19123709
[2-amino-4-[4-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19126106
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125547
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] benzoate
CID 19120705
[2-amino-3-cyano-4-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19124668
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19120776
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19126665
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19120713
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
[2-amino-3-cyano-4-(4-pentoxyphenyl)-4H-chromen-7-yl] 2-(4-propan-2-ylphenoxy)acetate
CID 19125642
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19120754) is [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is CC(C)c1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The InChIKey is VIFNPDBWMMLIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-19(2)20-10-12-22(13-11-20)30-26-15-14-24(17-28(26)36-31(33)27(30)18-32)35-29(34)16-23-8-5-7-21-6-3-4-9-25(21)23/h3-15,17,19,30H,16,33H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 474.56 g/mol, XLogP of 6.33, 5 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-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 19120754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).