2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile

C27H19ClN4O — CID 138454644

IUPAC2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile
SMILESCc1ccc(/N=N/c2c3c(cc4ccccc24)C(c2ccc(Cl)cc2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C27H19ClN4O/c1-16-6-12-20(13-7-16)31-32-25-21-5-3-2-4-18(21)14-22-24(17-8-10-19(28)11-9-17)23(15-29)27(30)33-26(22)25/h2-14,24H,30H2,1H3/b32-31+
InChIKeyQLSPBPDOJZPBGI-QNEJGDQOSA-N
MW450.93 g/mol
LogP7.44
Rot. Bonds3

About 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile

2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile (PubChem CID 138454644) has the molecular formula C27H19ClN4O and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile
PubChem CID138454644
Molecular FormulaC27H19ClN4O
Molecular Weight450.93 g/mol
Exact Mass450.12
IUPAC Name2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile
SMILESCc1ccc(/N=N/c2c3c(cc4ccccc24)C(c2ccc(Cl)cc2)C(C#N)=C(N)O3)cc1
InChIInChI=1S/C27H19ClN4O/c1-16-6-12-20(13-7-16)31-32-25-21-5-3-2-4-18(21)14-22-24(17-8-10-19(28)11-9-17)23(15-29)27(30)33-26(22)25/h2-14,24H,30H2,1H3/b32-31+
InChIKeyQLSPBPDOJZPBGI-QNEJGDQOSA-N
XLogP7.44
TPSA83.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.93
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile?
The IUPAC name of 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile (CID 138454644) is 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile?
The canonical SMILES for 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile is Cc1ccc(/N=N/c2c3c(cc4ccccc24)C(c2ccc(Cl)cc2)C(C#N)=C(N)O3)cc1.
What is the InChIKey of 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile?
The InChIKey is QLSPBPDOJZPBGI-QNEJGDQOSA-N. The full InChI is InChI=1S/C27H19ClN4O/c1-16-6-12-20(13-7-16)31-32-25-21-5-3-2-4-18(21)14-22-24(17-8-10-19(28)11-9-17)23(15-29)27(30)33-26(22)25/h2-14,24H,30H2,1H3/b32-31+.
What are the key properties of 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile?
2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile has a molecular weight of 450.93 g/mol, XLogP of 7.44, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(4-chlorophenyl)-10-[(4-methylphenyl)diazenyl]-4H-benzo[g]chromene-3-carbonitrile is sourced from PubChem (CID 138454644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).