3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

C28H19N3O4 — CID 167529808

IUPAC3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccc(/C=N/C2=C(C#N)C(c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C28H19N3O4/c1-34-22-13-6-18(7-14-22)17-30-28-24(16-29)26(20-8-11-21(12-9-20)31(32)33)27-23-5-3-2-4-19(23)10-15-25(27)35-28/h2-15,17,26H,1H3/b30-17+
InChIKeyWGFIDIHTSLBATB-OCSSWDANSA-N
MW461.48 g/mol
LogP6.14
Rot. Bonds5

About 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile

3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (PubChem CID 167529808) has the molecular formula C28H19N3O4 and a molecular weight of 461.48 g/mol. Its IUPAC name is 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.

Molecular Properties

Compound Name3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
PubChem CID167529808
Molecular FormulaC28H19N3O4
Molecular Weight461.48 g/mol
Exact Mass461.14
IUPAC Name3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
SMILESCOc1ccc(/C=N/C2=C(C#N)C(c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1
InChIInChI=1S/C28H19N3O4/c1-34-22-13-6-18(7-14-22)17-30-28-24(16-29)26(20-8-11-21(12-9-20)31(32)33)27-23-5-3-2-4-19(23)10-15-25(27)35-28/h2-15,17,26H,1H3/b30-17+
InChIKeyWGFIDIHTSLBATB-OCSSWDANSA-N
XLogP6.14
TPSA97.75 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.48
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686
[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
CID 134873516
3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
CID 3604845
(1S)-3-amino-1-(4-chlorophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 818621
9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 42642778
4-amino-6-(4-nitrophenyl)-8-oxo-3-oxa-9-azatetracyclo[8.8.0.02,7.011,16]octadeca-1(10),2(7),4,11,13,15,17-heptaene-5-carbonitrile
CID 155519319
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282
2-methoxy-9,9-dimethyl-12-(4-nitrophenyl)-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 56964203
(1S)-3-amino-1-(2-methoxyphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968492
(1S)-3-amino-1-(4-methylsulfanylphenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 968484
3-amino-1-[(3E)-3-[(3-methoxyphenyl)methylidene]cyclopenta-1,4-dien-1-yl]-1H-benzo[f]chromene-2-carbonitrile
CID 132837769

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The IUPAC name of 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile (CID 167529808) is 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile.
What is the SMILES notation for 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The canonical SMILES for 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is COc1ccc(/C=N/C2=C(C#N)C(c3ccc([N+](=O)[O-])cc3)c3c(ccc4ccccc34)O2)cc1.
What is the InChIKey of 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
The InChIKey is WGFIDIHTSLBATB-OCSSWDANSA-N. The full InChI is InChI=1S/C28H19N3O4/c1-34-22-13-6-18(7-14-22)17-30-28-24(16-29)26(20-8-11-21(12-9-20)31(32)33)27-23-5-3-2-4-19(23)10-15-25(27)35-28/h2-15,17,26H,1H3/b30-17+.
What are the key properties of 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile?
3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile has a molecular weight of 461.48 g/mol, XLogP of 6.14, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile is sourced from PubChem (CID 167529808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).