2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

C33H25ClN2O2 — CID 126362742

IUPAC2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccccc3OCc3ccc(Cl)cc3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H25ClN2O2/c1-22-7-13-25(14-8-22)31-29(19-35)33(38-32(31)26-15-9-23(2)10-16-26)36-20-27-5-3-4-6-30(27)37-21-24-11-17-28(34)18-12-24/h3-18,20H,21H2,1-2H3
InChIKeyQTOMJQMJBLCKFW-UHFFFAOYSA-N
MW517.03 g/mol
LogP9.09
Rot. Bonds7

About 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile

2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126362742) has the molecular formula C33H25ClN2O2 and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126362742
Molecular FormulaC33H25ClN2O2
Molecular Weight517.03 g/mol
Exact Mass516.16
IUPAC Name2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccccc3OCc3ccc(Cl)cc3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C33H25ClN2O2/c1-22-7-13-25(14-8-22)31-29(19-35)33(38-32(31)26-15-9-23(2)10-16-26)36-20-27-5-3-4-6-30(27)37-21-24-11-17-28(34)18-12-24/h3-18,20H,21H2,1-2H3
InChIKeyQTOMJQMJBLCKFW-UHFFFAOYSA-N
XLogP9.09
TPSA58.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.03
LogP ≤ 59.09
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-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357508
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
2-[[3-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126350124
4,5-bis(4-methoxyphenyl)-2-[[1-[(4-methylphenyl)methyl]indol-3-yl]methylideneamino]furan-3-carbonitrile
CID 5007245
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
CID 126153768
2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126347735
2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357947
(Z)-3-[2-[(4-chlorophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652519
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126362742) is 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3ccccc3OCc3ccc(Cl)cc3)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is QTOMJQMJBLCKFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H25ClN2O2/c1-22-7-13-25(14-8-22)31-29(19-35)33(38-32(31)26-15-9-23(2)10-16-26)36-20-27-5-3-4-6-30(27)37-21-24-11-17-28(34)18-12-24/h3-18,20H,21H2,1-2H3.
What are the key properties of 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 517.03 g/mol, XLogP of 9.09, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126362742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).