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

C26H19N3O6 — CID 19122698

IUPAC[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1
InChIInChI=1S/C26H19N3O6/c1-2-12-33-19-8-6-16(7-9-19)24-21-11-10-20(14-23(21)35-25(28)22(24)15-27)34-26(30)17-4-3-5-18(13-17)29(31)32/h2-11,13-14,24H,1,12,28H2
InChIKeyAJKQOLUUBXPHNT-UHFFFAOYSA-N
MW469.45 g/mol
LogP4.60
Rot. Bonds7

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

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (PubChem CID 19122698) has the molecular formula C26H19N3O6 and a molecular weight of 469.45 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
PubChem CID19122698
Molecular FormulaC26H19N3O6
Molecular Weight469.45 g/mol
Exact Mass469.13
IUPAC Name[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
SMILESC=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1
InChIInChI=1S/C26H19N3O6/c1-2-12-33-19-8-6-16(7-9-19)24-21-11-10-20(14-23(21)35-25(28)22(24)15-27)34-26(30)17-4-3-5-18(13-17)29(31)32/h2-11,13-14,24H,1,12,28H2
InChIKeyAJKQOLUUBXPHNT-UHFFFAOYSA-N
XLogP4.60
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chlorobenzoate
CID 19122683
[2-amino-3-cyano-4-(4-heptoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125815
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
CID 19126534
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(4-heptoxy-3-methoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate
CID 19125097
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-chloro-4-methoxybenzoate
CID 19128529
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 2-(4-nitrophenoxy)acetate
CID 19122099
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19122696
[2-amino-3-cyano-4-(3,4,5-trimethoxyphenyl)-4H-chromen-7-yl] 4-prop-2-enoxybenzoate
CID 19123465
[2-amino-4-(4-butoxyphenyl)-3-cyano-4H-chromen-7-yl] 3-butoxybenzoate
CID 19121325
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 2,4-dichlorobenzoate
CID 19122648

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate (CID 19122698) is [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate is C=CCOc1ccc(C2C(C#N)=C(N)Oc3cc(OC(=O)c4cccc([N+](=O)[O-])c4)ccc32)cc1.
What is the InChIKey of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?
The InChIKey is AJKQOLUUBXPHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O6/c1-2-12-33-19-8-6-16(7-9-19)24-21-11-10-20(14-23(21)35-25(28)22(24)15-27)34-26(30)17-4-3-5-18(13-17)29(31)32/h2-11,13-14,24H,1,12,28H2.
What are the key properties of [2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate?
[2-amino-3-cyano-4-(4-prop-2-enoxyphenyl)-4H-chromen-7-yl] 3-nitrobenzoate has a molecular weight of 469.45 g/mol, XLogP of 4.60, 7 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] 3-nitrobenzoate is sourced from PubChem (CID 19122698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).