2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile

C21H16Cl2N2O2 — CID 126153768

IUPAC2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H16Cl2N2O2/c1-13-14(2)27-21(19(13)10-24)25-11-16-9-18(23)6-7-20(16)26-12-15-4-3-5-17(22)8-15/h3-9,11H,12H2,1-2H3
InChIKeyYIMICDBOOJSAKP-UHFFFAOYSA-N
MW399.28 g/mol
LogP6.40
Rot. Bonds5

About 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile

2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (PubChem CID 126153768) has the molecular formula C21H16Cl2N2O2 and a molecular weight of 399.28 g/mol. Its IUPAC name is 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
PubChem CID126153768
Molecular FormulaC21H16Cl2N2O2
Molecular Weight399.28 g/mol
Exact Mass398.06
IUPAC Name2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile
SMILESCc1oc(N=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c(C#N)c1C
InChIInChI=1S/C21H16Cl2N2O2/c1-13-14(2)27-21(19(13)10-24)25-11-16-9-18(23)6-7-20(16)26-12-15-4-3-5-17(22)8-15/h3-9,11H,12H2,1-2H3
InChIKeyYIMICDBOOJSAKP-UHFFFAOYSA-N
XLogP6.40
TPSA58.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.28
LogP ≤ 56.40
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-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126362742
2-[(3-chlorophenyl)methoxy]-6-methoxybenzonitrile
CID 53423180
2-[(E)-(2-hydroxyphenyl)methylideneamino]-4,5-dimethylfuran-3-carbonitrile
CID 135449220
1-[5-chloro-2-[(4-methylphenyl)methoxy]phenyl]-N-(2,3-dimethylphenyl)methanimine
CID 126208451
4-[(3-chlorophenyl)methoxy]-2,6-dimethylpyridine-3-carbonitrile
CID 80979840
3-[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 22686650
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126205106
1-[5-bromo-2-[(3-chlorophenyl)methoxy]phenyl]-N-(4-ethylphenyl)methanimine
CID 126219778
2-[(3-chlorophenyl)methoxy]-5-methylbenzaldehyde
CID 55206091
(NE)-N-[(5-chloro-2-phenylmethoxyphenyl)methylidene]hydroxylamine
CID 42200980
1-[5-chloro-2-[(4-chlorophenyl)methoxy]phenyl]-N-(3-chloro-4-methylphenyl)methanimine
CID 126214908
N-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 168618121

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The IUPAC name of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile (CID 126153768) is 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The canonical SMILES for 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is Cc1oc(N=Cc2cc(Cl)ccc2OCc2cccc(Cl)c2)c(C#N)c1C.
What is the InChIKey of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
The InChIKey is YIMICDBOOJSAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N2O2/c1-13-14(2)27-21(19(13)10-24)25-11-16-9-18(23)6-7-20(16)26-12-15-4-3-5-17(22)8-15/h3-9,11H,12H2,1-2H3.
What are the key properties of 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile?
2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile has a molecular weight of 399.28 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-dimethylfuran-3-carbonitrile is sourced from PubChem (CID 126153768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).