[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate

C28H26N2O5 — CID 19120993

IUPAC[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1
InChIInChI=1S/C28H26N2O5/c1-17(2)16-33-20-9-7-18(8-10-20)28(31)34-22-11-12-23-25(14-22)35-27(30)24(15-29)26(23)19-5-4-6-21(13-19)32-3/h4-14,17,26H,16,30H2,1-3H3
InChIKeyOWEGXQREBINIAB-UHFFFAOYSA-N
MW470.53 g/mol
LogP5.17
Rot. Bonds7

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

[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (PubChem CID 19120993) has the molecular formula C28H26N2O5 and a molecular weight of 470.53 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
PubChem CID19120993
Molecular FormulaC28H26N2O5
Molecular Weight470.53 g/mol
Exact Mass470.18
IUPAC Name[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
SMILESCOc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1
InChIInChI=1S/C28H26N2O5/c1-17(2)16-33-20-9-7-18(8-10-20)28(31)34-22-11-12-23-25(14-22)35-27(30)24(15-29)26(23)19-5-4-6-21(13-19)32-3/h4-14,17,26H,16,30H2,1-3H3
InChIKeyOWEGXQREBINIAB-UHFFFAOYSA-N
XLogP5.17
TPSA103.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.53
LogP ≤ 55.17
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-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19125307
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
[2-amino-3-cyano-4-(4-ethylphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19123708
[2-amino-3-cyano-4-[3-methoxy-4-(2-methylpropoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19124780
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 4-methylbenzoate
CID 19125260
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
[2-amino-3-cyano-4-(4-methoxycarbonylphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19124546
[2-amino-4-(3-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 4-ethoxybenzoate
CID 19125529
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate
CID 19124107
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025
[2-amino-3-cyano-4-(3-propoxyphenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19125108
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate (CID 19120993) is [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is COc1cccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccc(OCC(C)C)cc4)ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
The InChIKey is OWEGXQREBINIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O5/c1-17(2)16-33-20-9-7-18(8-10-20)28(31)34-22-11-12-23-25(14-22)35-27(30)24(15-29)26(23)19-5-4-6-21(13-19)32-3/h4-14,17,26H,16,30H2,1-3H3.
What are the key properties of [2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate?
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate has a molecular weight of 470.53 g/mol, XLogP of 5.17, 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-(3-methoxyphenyl)-4H-chromen-7-yl] 4-(2-methylpropoxy)benzoate is sourced from PubChem (CID 19120993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).