2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile

C26H16N2O4 — CID 25249030

IUPAC2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H16N2O4/c27-14-20-21(15-7-6-10-17(13-15)31-16-8-2-1-3-9-16)22-23(29)18-11-4-5-12-19(18)24(30)25(22)32-26(20)28/h1-13,21H,28H2
InChIKeyTXKLLCSBLYHZJZ-UHFFFAOYSA-N
MW420.42 g/mol
LogP4.62
Rot. Bonds3

About 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile

2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 25249030) has the molecular formula C26H16N2O4 and a molecular weight of 420.42 g/mol. Its IUPAC name is 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
PubChem CID25249030
Molecular FormulaC26H16N2O4
Molecular Weight420.42 g/mol
Exact Mass420.11
IUPAC Name2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile
SMILESN#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C26H16N2O4/c27-14-20-21(15-7-6-10-17(13-15)31-16-8-2-1-3-9-16)22-23(29)18-11-4-5-12-19(18)24(30)25(22)32-26(20)28/h1-13,21H,28H2
InChIKeyTXKLLCSBLYHZJZ-UHFFFAOYSA-N
XLogP4.62
TPSA102.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.42
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-oxo-4-phenyl-4H-indeno[1,2-b]pyran-3-carbonitrile
CID 5062571
2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 2844714
(4R)-2-amino-5,10-dioxo-4-[3-(trifluoromethyl)phenyl]-4H-benzo[g]chromene-3-carbonitrile
CID 1069916
(4S)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611929
(4R)-2-amino-4-(4-methylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652790
(4S)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353433
(4R)-2-amino-4-(4-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 7353432
(4R)-2-amino-4-(4-methylsulfanylphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 92652799
(4S)-2-amino-7-methyl-5-oxo-4-(3-phenoxyphenyl)-4H-pyrano[3,2-c]pyran-3-carbonitrile
CID 1099072
2-amino-4-(2-hydroxyphenyl)-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 102301020
(5S)-7-amino-2,4-dioxo-5-(3-phenoxyphenyl)-1,5-dihydropyrano[2,3-d]pyrimidine-6-carbonitrile
CID 1392061
(4S)-2-amino-4-methyl-5,10-dioxo-4H-benzo[g]chromene-3-carbonitrile
CID 28611998

Frequently Asked Questions

What is the IUPAC name of 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile (CID 25249030) is 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile is N#CC1=C(N)OC2=C(C(=O)c3ccccc3C2=O)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is TXKLLCSBLYHZJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H16N2O4/c27-14-20-21(15-7-6-10-17(13-15)31-16-8-2-1-3-9-16)22-23(29)18-11-4-5-12-19(18)24(30)25(22)32-26(20)28/h1-13,21H,28H2.
What are the key properties of 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile?
2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 420.42 g/mol, XLogP of 4.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5,10-dioxo-4-(3-phenoxyphenyl)-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 25249030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).