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

C29H19N3O6 — CID 19123615

IUPAC[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19N3O6/c30-17-24-27(18-7-6-10-20(15-18)36-19-8-2-1-3-9-19)23-14-13-21(16-26(23)38-28(24)31)37-29(33)22-11-4-5-12-25(22)32(34)35/h1-16,27H,31H2
InChIKeyXIXRUVZAONSSMH-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.82
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate (PubChem CID 19123615) has the molecular formula C29H19N3O6 and a molecular weight of 505.49 g/mol. Its IUPAC name is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
PubChem CID19123615
Molecular FormulaC29H19N3O6
Molecular Weight505.49 g/mol
Exact Mass505.13
IUPAC Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19N3O6/c30-17-24-27(18-7-6-10-20(15-18)36-19-8-2-1-3-9-19)23-14-13-21(16-26(23)38-28(24)31)37-29(33)22-11-4-5-12-25(22)32(34)35/h1-16,27H,31H2
InChIKeyXIXRUVZAONSSMH-UHFFFAOYSA-N
XLogP5.82
TPSA137.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.49
LogP ≤ 55.82
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'}

Analyze [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123607
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-[3-(3-methylbutoxy)phenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19125294
[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123055
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-propoxybenzoate
CID 19123649
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[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-(3-nitrophenyl)-4H-chromen-7-yl] 2-butoxybenzoate
CID 19122051
[2-amino-3-cyano-4-(3-ethoxyphenyl)-4H-chromen-7-yl] 2-bromobenzoate
CID 19125429
[2-amino-3-cyano-4-[4-[(2,4-dichlorophenyl)methoxy]-3-ethoxyphenyl]-4H-chromen-7-yl] 2-nitrobenzoate
CID 19127851
[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate (CID 19123615) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccccc3[N+](=O)[O-])ccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
The InChIKey is XIXRUVZAONSSMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6/c30-17-24-27(18-7-6-10-20(15-18)36-19-8-2-1-3-9-19)23-14-13-21(16-26(23)38-28(24)31)37-29(33)22-11-4-5-12-25(22)32(34)35/h1-16,27H,31H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate?
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate has a molecular weight of 505.49 g/mol, XLogP of 5.82, 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-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate is sourced from PubChem (CID 19123615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).