[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate

C26H20N2O5 — CID 54054743

IUPAC[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(OC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H20N2O5/c1-26(2)23(29)22(20-15-17(16-27)13-14-21(20)32-26)28(24(30)18-9-5-3-6-10-18)33-25(31)19-11-7-4-8-12-19/h3-15,22H,1-2H3
InChIKeyLVLKVPYVODRRQF-UHFFFAOYSA-N
MW440.46 g/mol
LogP4.25
Rot. Bonds3

About [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate

[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate (PubChem CID 54054743) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate.

Molecular Properties

Compound Name[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate
PubChem CID54054743
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate
SMILESCC1(C)Oc2ccc(C#N)cc2C(N(OC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O
InChIInChI=1S/C26H20N2O5/c1-26(2)23(29)22(20-15-17(16-27)13-14-21(20)32-26)28(24(30)18-9-5-3-6-10-18)33-25(31)19-11-7-4-8-12-19/h3-15,22H,1-2H3
InChIKeyLVLKVPYVODRRQF-UHFFFAOYSA-N
XLogP4.25
TPSA96.70 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.46
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-(pyridine-3-carbonyl)amino] benzoate
CID 18645536
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylbenzamide
CID 44522849
methyl N-[(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)amino]carbamate
CID 19021608
2-[4-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-oxopiperazin-1-yl]ethyl benzoate
CID 139667213
N-cyano-N'-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]benzenecarboximidamide
CID 15680289
benzyl 3-amino-6-cyano-4-hydroxy-2,2-dimethyl-4H-chromene-3-carboxylate
CID 67796783
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2,2,3,3,3-pentafluoro-N-phenylmethoxypropanamide
CID 54513030
(3R,4S)-3-hydroxy-2,2-dimethyl-4-(2-oxopropyl)-3,4-dihydrochromene-6-carbonitrile
CID 18643455
2-(N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]anilino)-N-(2,2-dimethoxyethyl)acetamide
CID 10670721
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625

Frequently Asked Questions

What is the IUPAC name of [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate?
The IUPAC name of [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate (CID 54054743) is [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate.
What is the SMILES notation for [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate?
The canonical SMILES for [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate is CC1(C)Oc2ccc(C#N)cc2C(N(OC(=O)c2ccccc2)C(=O)c2ccccc2)C1=O.
What is the InChIKey of [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate?
The InChIKey is LVLKVPYVODRRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-26(2)23(29)22(20-15-17(16-27)13-14-21(20)32-26)28(24(30)18-9-5-3-6-10-18)33-25(31)19-11-7-4-8-12-19/h3-15,22H,1-2H3.
What are the key properties of [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate?
[benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate has a molecular weight of 440.46 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [benzoyl-(6-cyano-2,2-dimethyl-3-oxo-4H-chromen-4-yl)amino] benzoate is sourced from PubChem (CID 54054743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).