[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate

C25H19N3O6 — CID 19122049

IUPAC[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O6/c1-2-32-21-9-4-3-8-19(21)25(29)33-17-10-11-18-22(13-17)34-24(27)20(14-26)23(18)15-6-5-7-16(12-15)28(30)31/h3-13,23H,2,27H2,1H3
InChIKeyANYHQWAJZXPJAF-UHFFFAOYSA-N
MW457.44 g/mol
LogP4.43
Rot. Bonds6

About [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate

[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate (PubChem CID 19122049) has the molecular formula C25H19N3O6 and a molecular weight of 457.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
PubChem CID19122049
Molecular FormulaC25H19N3O6
Molecular Weight457.44 g/mol
Exact Mass457.13
IUPAC Name[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
SMILESCCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H19N3O6/c1-2-32-21-9-4-3-8-19(21)25(29)33-17-10-11-18-22(13-17)34-24(27)20(14-26)23(18)15-6-5-7-16(12-15)28(30)31/h3-13,23H,2,27H2,1H3
InChIKeyANYHQWAJZXPJAF-UHFFFAOYSA-N
XLogP4.43
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.44
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-methoxybenzoate
CID 19125425
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-(2-nitrophenoxy)acetate
CID 19122000
[2-amino-4-[3-[(2-chlorophenyl)methoxy]phenyl]-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19126604
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
[2-amino-3-cyano-4-[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19127804
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-(3-pentoxyphenyl)-4H-chromen-7-yl] 2-chloro-5-nitrobenzoate
CID 19125418
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 19128331
[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19124127

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate (CID 19122049) is [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate is CCOc1ccccc1C(=O)Oc1ccc2c(c1)OC(N)=C(C#N)C2c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
The InChIKey is ANYHQWAJZXPJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O6/c1-2-32-21-9-4-3-8-19(21)25(29)33-17-10-11-18-22(13-17)34-24(27)20(14-26)23(18)15-6-5-7-16(12-15)28(30)31/h3-13,23H,2,27H2,1H3.
What are the key properties of [2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate?
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate has a molecular weight of 457.44 g/mol, XLogP of 4.43, 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-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate is sourced from PubChem (CID 19122049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).