[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate

C27H24N2O5 — CID 19121089

IUPAC[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-3-17-4-8-20(9-5-17)32-16-25(30)33-21-12-13-22-24(14-21)34-27(29)23(15-28)26(22)18-6-10-19(31-2)11-7-18/h4-14,26H,3,16,29H2,1-2H3
InChIKeyTVATUFKEWFGZEI-UHFFFAOYSA-N
MW456.50 g/mol
LogP4.46
Rot. Bonds7

About [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate

[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate (PubChem CID 19121089) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
PubChem CID19121089
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
SMILESCCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H24N2O5/c1-3-17-4-8-20(9-5-17)32-16-25(30)33-21-12-13-22-24(14-21)34-27(29)23(15-28)26(22)18-6-10-19(31-2)11-7-18/h4-14,26H,3,16,29H2,1-2H3
InChIKeyTVATUFKEWFGZEI-UHFFFAOYSA-N
XLogP4.46
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]-3-cyano-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19127160
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentachlorophenoxy)acetate
CID 19121096
[2-amino-3-cyano-4-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19126972
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123736
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19123709
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-(3-methylphenoxy)acetate
CID 19121302
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 2-(4-chloro-3-methylphenoxy)acetate
CID 19125709

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate?
The IUPAC name of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate (CID 19121089) is [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate?
The canonical SMILES for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate is CCc1ccc(OCC(=O)Oc2ccc3c(c2)OC(N)=C(C#N)C3c2ccc(OC)cc2)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate?
The InChIKey is TVATUFKEWFGZEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-3-17-4-8-20(9-5-17)32-16-25(30)33-21-12-13-22-24(14-21)34-27(29)23(15-28)26(22)18-6-10-19(31-2)11-7-18/h4-14,26H,3,16,29H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate?
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate has a molecular weight of 456.50 g/mol, XLogP of 4.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate is sourced from PubChem (CID 19121089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).