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

C26H22N2O3 — CID 19123736

IUPAC[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H22N2O3/c1-2-17-8-10-19(11-9-17)25-21-13-12-20(15-23(21)31-26(28)22(25)16-27)30-24(29)14-18-6-4-3-5-7-18/h3-13,15,25H,2,14,28H2,1H3
InChIKeyLPQHGIDVPTXTTN-UHFFFAOYSA-N
MW410.47 g/mol
LogP4.62
Rot. Bonds5

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

[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate (PubChem CID 19123736) has the molecular formula C26H22N2O3 and a molecular weight of 410.47 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
PubChem CID19123736
Molecular FormulaC26H22N2O3
Molecular Weight410.47 g/mol
Exact Mass410.16
IUPAC Name[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
SMILESCCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1
InChIInChI=1S/C26H22N2O3/c1-2-17-8-10-19(11-9-17)25-21-13-12-20(15-23(21)31-26(28)22(25)16-27)30-24(29)14-18-6-4-3-5-7-18/h3-13,15,25H,2,14,28H2,1H3
InChIKeyLPQHGIDVPTXTTN-UHFFFAOYSA-N
XLogP4.62
TPSA85.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 54.62
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-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] 2-naphthalen-1-ylacetate
CID 19123709
[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-(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-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19123723
[2-amino-3-cyano-4-[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-phenylacetate
CID 19127732
[2-amino-4-(2-bromophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenyl)acetate
CID 19123894
[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-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The IUPAC name of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate (CID 19123736) is [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate is CCc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)Cc4ccccc4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
The InChIKey is LPQHGIDVPTXTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O3/c1-2-17-8-10-19(11-9-17)25-21-13-12-20(15-23(21)31-26(28)22(25)16-27)30-24(29)14-18-6-4-3-5-7-18/h3-13,15,25H,2,14,28H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate?
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate has a molecular weight of 410.47 g/mol, XLogP of 4.62, 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-phenylacetate is sourced from PubChem (CID 19123736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).