2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

C27H22N2O5 — CID 137059625

IUPAC2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3ccc(O)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22N2O5/c1-31-20-9-5-18(6-10-20)25-22(15-28)27(29-16-17-4-13-23(30)24(14-17)33-3)34-26(25)19-7-11-21(32-2)12-8-19/h4-14,16,30H,1-3H3
InChIKeyMMABPMHZVBHSTN-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.97
Rot. Bonds7

About 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 137059625) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
PubChem CID137059625
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3ccc(O)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H22N2O5/c1-31-20-9-5-18(6-10-20)25-22(15-28)27(29-16-17-4-13-23(30)24(14-17)33-3)34-26(25)19-7-11-21(32-2)12-8-19/h4-14,16,30H,1-3H3
InChIKeyMMABPMHZVBHSTN-UHFFFAOYSA-N
XLogP5.97
TPSA97.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137073142
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 2645930
2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 3778168
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-[[4-(diethylamino)phenyl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 23795745
2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126369539
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059951

Frequently Asked Questions

What is the IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 137059625) is 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3ccc(O)c(OC)c3)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is MMABPMHZVBHSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-31-20-9-5-18(6-10-20)25-22(15-28)27(29-16-17-4-13-23(30)24(14-17)33-3)34-26(25)19-7-11-21(32-2)12-8-19/h4-14,16,30H,1-3H3.
What are the key properties of 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 454.48 g/mol, XLogP of 5.97, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 137059625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).