[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

C28H22N2O6 — CID 19128514

IUPAC[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)cc1
InChIInChI=1S/C28H22N2O6/c1-2-13-32-18-9-7-17(8-10-18)26-20-12-11-19(14-24(20)36-27(30)21(26)15-29)34-28(31)25-16-33-22-5-3-4-6-23(22)35-25/h2-12,14,25-26H,1,13,16,30H2
InChIKeyZQZQCBJGTPOFTA-UHFFFAOYSA-N
MW482.49 g/mol
LogP4.21
Rot. Bonds6

About [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (PubChem CID 19128514) has the molecular formula C28H22N2O6 and a molecular weight of 482.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
PubChem CID19128514
Molecular FormulaC28H22N2O6
Molecular Weight482.49 g/mol
Exact Mass482.15
IUPAC Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)cc1
InChIInChI=1S/C28H22N2O6/c1-2-13-32-18-9-7-17(8-10-18)26-20-12-11-19(14-24(20)36-27(30)21(26)15-29)34-28(31)25-16-33-22-5-3-4-6-23(22)35-25/h2-12,14,25-26H,1,13,16,30H2
InChIKeyZQZQCBJGTPOFTA-UHFFFAOYSA-N
XLogP4.21
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128538
[2-amino-4-[3-[(4-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19129714
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19129162
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122696
[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19128442
[2-amino-4-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-3-cyano-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 19130002
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19122698
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19125187
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-naphthalen-1-ylacetate
CID 19125228

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate (CID 19128514) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)C4COc5ccccc5O4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
The InChIKey is ZQZQCBJGTPOFTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N2O6/c1-2-13-32-18-9-7-17(8-10-18)26-20-12-11-19(14-24(20)36-27(30)21(26)15-29)34-28(31)25-16-33-22-5-3-4-6-23(22)35-25/h2-12,14,25-26H,1,13,16,30H2.
What are the key properties of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate?
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate has a molecular weight of 482.49 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,3-dihydro-1,4-benzodioxine-3-carboxylate is sourced from PubChem (CID 19128514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).