2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile

C27H16BrClN2O — CID 11827205

IUPAC2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(/N=C/c2ccccc2)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C27H16BrClN2O/c28-19-12-10-18(11-13-19)25-22-14-24(29)20-8-4-5-9-21(20)26(22)32-27(23(25)15-30)31-16-17-6-2-1-3-7-17/h1-14,16,25H/b31-16+
InChIKeyXMORQAPOPQJBQO-WCMJOSRZSA-N
MW499.80 g/mol
LogP7.63
Rot. Bonds3

About 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile

2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 11827205) has the molecular formula C27H16BrClN2O and a molecular weight of 499.80 g/mol. Its IUPAC name is 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile
PubChem CID11827205
Molecular FormulaC27H16BrClN2O
Molecular Weight499.80 g/mol
Exact Mass498.01
IUPAC Name2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile
SMILESN#CC1=C(/N=C/c2ccccc2)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(Br)cc1
InChIInChI=1S/C27H16BrClN2O/c28-19-12-10-18(11-13-19)25-22-14-24(29)20-8-4-5-9-21(20)26(22)32-27(23(25)15-30)31-16-17-6-2-1-3-7-17/h1-14,16,25H/b31-16+
InChIKeyXMORQAPOPQJBQO-WCMJOSRZSA-N
XLogP7.63
TPSA45.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.80
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
2-amino-6-chloro-4-(4-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 134876103
2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
CID 69001597
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 71577672
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
CID 53396579
2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511994
2-amino-6-chloro-4-(2-chlorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155522378
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1025854
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
CID 155569436
2-amino-4-(4-bromophenyl)-6-[(4-bromophenyl)iminomethyl]-7-hydroxy-4H-chromene-3-carbonitrile
CID 3845004

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile (CID 11827205) is 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile is N#CC1=C(/N=C/c2ccccc2)Oc2c(cc(Cl)c3ccccc23)C1c1ccc(Br)cc1.
What is the InChIKey of 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is XMORQAPOPQJBQO-WCMJOSRZSA-N. The full InChI is InChI=1S/C27H16BrClN2O/c28-19-12-10-18(11-13-19)25-22-14-24(29)20-8-4-5-9-21(20)26(22)32-27(23(25)15-30)31-16-17-6-2-1-3-7-17/h1-14,16,25H/b31-16+.
What are the key properties of 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile?
2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 499.80 g/mol, XLogP of 7.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 11827205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).