[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate

C27H24N2O7 — CID 19123435

IUPAC[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C27H24N2O7/c1-31-22-11-16(12-23(32-2)26(22)33-3)25-19-10-9-18(13-21(19)36-27(29)20(25)14-28)35-24(30)15-34-17-7-5-4-6-8-17/h4-13,25H,15,29H2,1-3H3
InChIKeyTXPBYGBDHATUNX-UHFFFAOYSA-N
MW488.50 g/mol
LogP3.91
Rot. Bonds8

About [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (PubChem CID 19123435) has the molecular formula C27H24N2O7 and a molecular weight of 488.50 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
PubChem CID19123435
Molecular FormulaC27H24N2O7
Molecular Weight488.50 g/mol
Exact Mass488.16
IUPAC Name[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
SMILESCOc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc(OC)c1OC
InChIInChI=1S/C27H24N2O7/c1-31-22-11-16(12-23(32-2)26(22)33-3)25-19-10-9-18(13-21(19)36-27(29)20(25)14-28)35-24(30)15-34-17-7-5-4-6-8-17/h4-13,25H,15,29H2,1-3H3
InChIKeyTXPBYGBDHATUNX-UHFFFAOYSA-N
XLogP3.91
TPSA122.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.50
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19123438
[2-amino-3-cyano-4-(3-methoxy-4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19124154
[2-amino-3-cyano-4-(4-propoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate
CID 19121200
[2-amino-3-cyano-4-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127271
[2-amino-3-cyano-4-[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]-4H-chromen-7-yl] 2-phenoxyacetate
CID 19127191
[2-amino-3-cyano-4-(3-methoxy-4-phenylmethoxyphenyl)-4H-chromen-7-yl] 2-(4-fluorophenoxy)acetate
CID 19123116
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] (E)-3-phenylprop-2-enoate
CID 19123446
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 2-(2-methylphenoxy)acetate
CID 19122721
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] 2-(4-ethylphenoxy)acetate
CID 19121089
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19123017
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-(3-chlorophenoxy)acetate
CID 19120942
[2-amino-4-(2-chlorophenyl)-3-cyano-4H-chromen-7-yl] 2-(4-methoxyphenoxy)acetate
CID 19121460

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The IUPAC name of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate (CID 19123435) is [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate.
What is the SMILES notation for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The canonical SMILES for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is COc1cc(C2C(C#N)=C(N)Oc3cc(OC(=O)COc4ccccc4)ccc32)cc(OC)c1OC.
What is the InChIKey of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
The InChIKey is TXPBYGBDHATUNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N2O7/c1-31-22-11-16(12-23(32-2)26(22)33-3)25-19-10-9-18(13-21(19)36-27(29)20(25)14-28)35-24(30)15-34-17-7-5-4-6-8-17/h4-13,25H,15,29H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate?
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate has a molecular weight of 488.50 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 2-phenoxyacetate is sourced from PubChem (CID 19123435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).