[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate

C28H24N2O6 — CID 19124154

IUPAC[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1OC
InChIInChI=1S/C28H24N2O6/c1-3-13-33-23-12-9-18(14-25(23)32-2)27-21-11-10-20(15-24(21)36-28(30)22(27)16-29)35-26(31)17-34-19-7-5-4-6-8-19/h3-12,14-15,27H,1,13,17,30H2,2H3
InChIKeyYYCWWFONKNQSAW-UHFFFAOYSA-N
MW484.51 g/mol
LogP4.46
Rot. Bonds9

About [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19124154) has the molecular formula C28H24N2O6 and a molecular weight of 484.51 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19124154
Molecular FormulaC28H24N2O6
Molecular Weight484.51 g/mol
Exact Mass484.16
IUPAC Name[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1OC
InChIInChI=1S/C28H24N2O6/c1-3-13-33-23-12-9-18(14-25(23)32-2)27-21-11-10-20(15-24(21)36-28(30)22(27)16-29)35-26(31)17-34-19-7-5-4-6-8-19/h3-12,14-15,27H,1,13,17,30H2,2H3
InChIKeyYYCWWFONKNQSAW-UHFFFAOYSA-N
XLogP4.46
TPSA113.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.51
LogP ≤ 54.46
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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Related Compounds

[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(3,4-dimethylphenoxy)acetate
CID 19124195
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(2,3,4,5,6-pentafluorophenoxy)acetate
CID 19124211
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127191
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127271
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19123435
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123116
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-chlorobenzoate
CID 19124147
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3,4,5-trimethoxybenzoate
CID 19124173
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(3-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-(4-chlorophenoxy)acetate
CID 19125192
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3,5-dimethylphenoxy)acetate
CID 19122995

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (CID 19124154) is [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is YYCWWFONKNQSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N2O6/c1-3-13-33-23-12-9-18(14-25(23)32-2)27-21-11-10-20(15-24(21)36-28(30)22(27)16-29)35-26(31)17-34-19-7-5-4-6-8-19/h3-12,14-15,27H,1,13,17,30H2,2H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 484.51 g/mol, XLogP of 4.46, 9 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-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19124154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).