2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile

C23H13BrN2O4 — CID 126383787

IUPAC2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1C=Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIInChI=1S/C23H13BrN2O4/c1-2-9-27-18-8-7-16(24)12-15(18)14-26-23-17(13-25)21(19-5-3-10-28-19)22(30-23)20-6-4-11-29-20/h1,3-8,10-12,14H,9H2
InChIKeyVLIUSDBQARYILN-UHFFFAOYSA-N
MW461.27 g/mol
LogP6.20
Rot. Bonds6

About 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile

2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile (PubChem CID 126383787) has the molecular formula C23H13BrN2O4 and a molecular weight of 461.27 g/mol. Its IUPAC name is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
PubChem CID126383787
Molecular FormulaC23H13BrN2O4
Molecular Weight461.27 g/mol
Exact Mass460.01
IUPAC Name2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
SMILESC#CCOc1ccc(Br)cc1C=Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N
InChIInChI=1S/C23H13BrN2O4/c1-2-9-27-18-8-7-16(24)12-15(18)14-26-23-17(13-25)21(19-5-3-10-28-19)22(30-23)20-6-4-11-29-20/h1,3-8,10-12,14H,9H2
InChIKeyVLIUSDBQARYILN-UHFFFAOYSA-N
XLogP6.20
TPSA84.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.27
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-bromo-2-methoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 2358220
4,5-bis(furan-2-yl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]furan-3-carbonitrile
CID 137094384
2-[(4-butoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 2347116
4,5-bis(furan-2-yl)-2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]furan-3-carbonitrile
CID 10256973
4,5-bis(furan-2-yl)-2-[(E)-(2-propan-2-yloxynaphthalen-1-yl)methylideneamino]furan-3-carbonitrile
CID 46738525
2-[[3-[(2,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 126379848
2-[[4-[(2,4-dichlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 126387863
2-[[4-[(4-chlorophenyl)methoxy]-3,5-diiodophenyl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 126384909
2-[(1-benzylindol-3-yl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 126389331
ethyl 2-[4-[[3-cyano-4,5-bis(furan-2-yl)furan-2-yl]iminomethyl]phenoxy]acetate
CID 126384129
2-[[1-[(3,4-dichlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile
CID 126392585
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylidene]propanedinitrile
CID 8855100

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile (CID 126383787) is 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile is C#CCOc1ccc(Br)cc1C=Nc1oc(-c2ccco2)c(-c2ccco2)c1C#N.
What is the InChIKey of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?
The InChIKey is VLIUSDBQARYILN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H13BrN2O4/c1-2-9-27-18-8-7-16(24)12-15(18)14-26-23-17(13-25)21(19-5-3-10-28-19)22(30-23)20-6-4-11-29-20/h1,3-8,10-12,14H,9H2.
What are the key properties of 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile?
2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile has a molecular weight of 461.27 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylideneamino]-4,5-bis(furan-2-yl)furan-3-carbonitrile is sourced from PubChem (CID 126383787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).