6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile

C28H18Cl2N2O2 — CID 11812898

IUPAC6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(/C=N/C2=C(C#N)C(c3ccc(Cl)cc3)c3cc(Cl)c4ccccc4c3O2)cc1
InChIInChI=1S/C28H18Cl2N2O2/c1-33-20-12-6-17(7-13-20)16-32-28-24(15-31)26(18-8-10-19(29)11-9-18)23-14-25(30)21-4-2-3-5-22(21)27(23)34-28/h2-14,16,26H,1H3/b32-16+
InChIKeyGWLDNJVJEPEQEI-KPGMTVGESA-N
MW485.37 g/mol
LogP7.53
Rot. Bonds4

About 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile

6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile (PubChem CID 11812898) has the molecular formula C28H18Cl2N2O2 and a molecular weight of 485.37 g/mol. Its IUPAC name is 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile.

Molecular Properties

Compound Name6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
PubChem CID11812898
Molecular FormulaC28H18Cl2N2O2
Molecular Weight485.37 g/mol
Exact Mass484.07
IUPAC Name6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
SMILESCOc1ccc(/C=N/C2=C(C#N)C(c3ccc(Cl)cc3)c3cc(Cl)c4ccccc4c3O2)cc1
InChIInChI=1S/C28H18Cl2N2O2/c1-33-20-12-6-17(7-13-20)16-32-28-24(15-31)26(18-8-10-19(29)11-9-18)23-14-25(30)21-4-2-3-5-22(21)27(23)34-28/h2-14,16,26H,1H3/b32-16+
InChIKeyGWLDNJVJEPEQEI-KPGMTVGESA-N
XLogP7.53
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.37
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-benzylideneamino]-4-(4-bromophenyl)-6-chloro-4H-benzo[h]chromene-3-carbonitrile
CID 11827205
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
3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 167529808
(4R)-2-amino-6-chloro-4-(3,4,5-trimethoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1025854
2-amino-6-chloro-4-pyridin-4-yl-4H-benzo[h]chromene-3-carbonitrile
CID 53396579
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 71577672
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447
2-(benzylideneamino)-7-(dimethylamino)-4-phenyl-4H-chromene-3-carbonitrile
CID 69001597
2-amino-6-chloro-4-(3-cyanophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 155511994

Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile?
The IUPAC name of 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile (CID 11812898) is 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile.
What is the SMILES notation for 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile?
The canonical SMILES for 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile is COc1ccc(/C=N/C2=C(C#N)C(c3ccc(Cl)cc3)c3cc(Cl)c4ccccc4c3O2)cc1.
What is the InChIKey of 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile?
The InChIKey is GWLDNJVJEPEQEI-KPGMTVGESA-N. The full InChI is InChI=1S/C28H18Cl2N2O2/c1-33-20-12-6-17(7-13-20)16-32-28-24(15-31)26(18-8-10-19(29)11-9-18)23-14-25(30)21-4-2-3-5-22(21)27(23)34-28/h2-14,16,26H,1H3/b32-16+.
What are the key properties of 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile?
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile has a molecular weight of 485.37 g/mol, XLogP of 7.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile is sourced from PubChem (CID 11812898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).