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

C30H24N2O3 — CID 19123709

IUPAC[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C30H24N2O3/c1-2-19-10-12-21(13-11-19)29-25-15-14-23(17-27(25)35-30(32)26(29)18-31)34-28(33)16-22-8-5-7-20-6-3-4-9-24(20)22/h3-15,17,29H,2,16,32H2,1H3
InChIKeyXERGYGNUNPZYPT-UHFFFAOYSA-N
MW460.53 g/mol
LogP5.77
Rot. Bonds5

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

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (PubChem CID 19123709) has the molecular formula C30H24N2O3 and a molecular weight of 460.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
PubChem CID19123709
Molecular FormulaC30H24N2O3
Molecular Weight460.53 g/mol
Exact Mass460.18
IUPAC Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1
InChIInChI=1S/C30H24N2O3/c1-2-19-10-12-21(13-11-19)29-25-15-14-23(17-27(25)35-30(32)26(29)18-31)34-28(33)16-22-8-5-7-20-6-3-4-9-24(20)22/h3-15,17,29H,2,16,32H2,1H3
InChIKeyXERGYGNUNPZYPT-UHFFFAOYSA-N
XLogP5.77
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.53
LogP ≤ 55.77
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-phenylacetate
CID 19123736
[2-amino-3-cyano-4-(4-propan-2-ylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19120754
[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-(3-ethoxy-4-propoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19124668
[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-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19120701
methyl 4-[2-amino-3-cyano-7-(2-phenylacetyl)oxy-4H-chromen-4-yl]benzoate
CID 19124615
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate (CID 19123709) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4cccc5ccccc45)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
The InChIKey is XERGYGNUNPZYPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24N2O3/c1-2-19-10-12-21(13-11-19)29-25-15-14-23(17-27(25)35-30(32)26(29)18-31)34-28(33)16-22-8-5-7-20-6-3-4-9-24(20)22/h3-15,17,29H,2,16,32H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate?
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate has a molecular weight of 460.53 g/mol, XLogP of 5.77, 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-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate is sourced from PubChem (CID 19123709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).