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

C29H19N3O6 — CID 19123607

IUPAC[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19N3O6/c30-17-25-27(19-5-4-8-22(15-19)36-21-6-2-1-3-7-21)24-14-13-23(16-26(24)38-28(25)31)37-29(33)18-9-11-20(12-10-18)32(34)35/h1-16,27H,31H2
InChIKeyJJDORQBIWIOQSD-UHFFFAOYSA-N
MW505.49 g/mol
LogP5.82
Rot. Bonds6

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

[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate (PubChem CID 19123607) 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] 4-nitrobenzoate.

Molecular Properties

Compound Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
PubChem CID19123607
Molecular FormulaC29H19N3O6
Molecular Weight505.49 g/mol
Exact Mass505.13
IUPAC Name[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
SMILESN#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C29H19N3O6/c30-17-25-27(19-5-4-8-22(15-19)36-21-6-2-1-3-7-21)24-14-13-23(16-26(24)38-28(25)31)37-29(33)18-9-11-20(12-10-18)32(34)35/h1-16,27H,31H2
InChIKeyJJDORQBIWIOQSD-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'}

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Related Compounds

[2-amino-3-cyano-4-(3-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19123767
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-nitrobenzoate
CID 19123615
[2-amino-3-cyano-4-(4-nitrophenyl)-4H-chromen-7-yl] 4-chlorobenzoate
CID 19122070
[2-amino-3-cyano-4-(4-fluorophenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19121929
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-fluorobenzoate
CID 19123642
[2-amino-3-cyano-4-(3-methoxyphenyl)-4H-chromen-7-yl] 3-methoxybenzoate
CID 19120952
methyl 4-(2-amino-7-benzoyloxy-3-cyano-4H-chromen-4-yl)benzoate
CID 19124539
[2-amino-3-cyano-4-(4-ethoxy-3-methoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate
CID 19122967
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 2-phenylacetate
CID 19123656
[2-amino-3-cyano-4-[3-[(4-methylphenyl)methoxy]phenyl]-4H-chromen-7-yl] 3-nitrobenzoate
CID 19126534
[2-amino-3-cyano-4-(4-methylphenyl)-4H-chromen-7-yl] benzoate
CID 19120625
[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
CID 19121025

Frequently Asked Questions

What is the IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The IUPAC name of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate (CID 19123607) is [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate.
What is the SMILES notation for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The canonical SMILES for [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate is N#CC1=C(N)Oc2cc(OC(=O)c3ccc([N+](=O)[O-])cc3)ccc2C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
The InChIKey is JJDORQBIWIOQSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N3O6/c30-17-25-27(19-5-4-8-22(15-19)36-21-6-2-1-3-7-21)24-14-13-23(16-26(24)38-28(25)31)37-29(33)18-9-11-20(12-10-18)32(34)35/h1-16,27H,31H2.
What are the key properties of [2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-nitrobenzoate?
[2-amino-3-cyano-4-(3-phenoxyphenyl)-4H-chromen-7-yl] 4-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] 4-nitrobenzoate is sourced from PubChem (CID 19123607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).