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

C25H19N3O7 — CID 19123055

IUPAC[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)c1
InChIInChI=1S/C25H19N3O7/c1-32-14-8-10-21(33-2)18(11-14)23-17-9-7-15(12-22(17)35-24(27)19(23)13-26)34-25(29)16-5-3-4-6-20(16)28(30)31/h3-12,23H,27H2,1-2H3
InChIKeyBQSZINOMAUGJNU-UHFFFAOYSA-N
MW473.44 g/mol
LogP4.05
Rot. Bonds6

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

[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate (PubChem CID 19123055) has the molecular formula C25H19N3O7 and a molecular weight of 473.44 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
PubChem CID19123055
Molecular FormulaC25H19N3O7
Molecular Weight473.44 g/mol
Exact Mass473.12
IUPAC Name[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
SMILESCOc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)c1
InChIInChI=1S/C25H19N3O7/c1-32-14-8-10-21(33-2)18(11-14)23-17-9-7-15(12-22(17)35-24(27)19(23)13-26)34-25(29)16-5-3-4-6-20(16)28(30)31/h3-12,23H,27H2,1-2H3
InChIKeyBQSZINOMAUGJNU-UHFFFAOYSA-N
XLogP4.05
TPSA146.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
[2-amino-4-(5-bromo-2-methoxyphenyl)-3-cyano-4H-chromen-7-yl] 2-methoxybenzoate
CID 19123506
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19125294
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19120933
[2-amino-3-cyano-4-(2-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19120865
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19120955
[2-amino-3-cyano-4-(3-nitrophenyl)-4H-chromen-7-yl] 2-ethoxybenzoate
CID 19122049
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19127851
[(4S)-2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 129365825
[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19122707
[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-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate (CID 19123055) is [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate is COc1ccc(OC)c(C2C(C#N)=C(N)Oc3cc(OC(=O)c4ccccc4[N+](=O)[O-])ccc32)c1.
What is the InChIKey of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The InChIKey is BQSZINOMAUGJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O7/c1-32-14-8-10-21(33-2)18(11-14)23-17-9-7-15(12-22(17)35-24(27)19(23)13-26)34-25(29)16-5-3-4-6-20(16)28(30)31/h3-12,23H,27H2,1-2H3.
What are the key properties of [2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate has a molecular weight of 473.44 g/mol, XLogP of 4.05, 6 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-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate is sourced from PubChem (CID 19123055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).