2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C32H22Br2N2O3 — CID 126148077

IUPAC2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C32H22Br2N2O3/c1-37-28-17-22(16-27(34)31(28)38-20-21-12-14-25(33)15-13-21)19-36-32-26(18-35)29(23-8-4-2-5-9-23)30(39-32)24-10-6-3-7-11-24/h2-17,19H,20H2,1H3
InChIKeyBRQIXYNKOTYJOI-UHFFFAOYSA-N
MW642.35 g/mol
LogP9.35
Rot. Bonds8

About 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126148077) has the molecular formula C32H22Br2N2O3 and a molecular weight of 642.35 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126148077
Molecular FormulaC32H22Br2N2O3
Molecular Weight642.35 g/mol
Exact Mass640.00
IUPAC Name2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C32H22Br2N2O3/c1-37-28-17-22(16-27(34)31(28)38-20-21-12-14-25(33)15-13-21)19-36-32-26(18-35)29(23-8-4-2-5-9-23)30(39-32)24-10-6-3-7-11-24/h2-17,19H,20H2,1H3
InChIKeyBRQIXYNKOTYJOI-UHFFFAOYSA-N
XLogP9.35
TPSA67.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.35
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126149375
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 2645930
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126369539
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(4-ethylphenyl)methanimine
CID 126222908
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-N-methylmethanamine
CID 110340975
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]methanamine
CID 110340974
1-(3-bromo-5-methoxy-4-phenylmethoxyphenyl)-N-(2-methylphenyl)methanimine
CID 126224885
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
1-[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]-N-(4-ethoxyphenyl)methanimine
CID 126223204
4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 137068493

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126148077) is 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is COc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is BRQIXYNKOTYJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H22Br2N2O3/c1-37-28-17-22(16-27(34)31(28)38-20-21-12-14-25(33)15-13-21)19-36-32-26(18-35)29(23-8-4-2-5-9-23)30(39-32)24-10-6-3-7-11-24/h2-17,19H,20H2,1H3.
What are the key properties of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 642.35 g/mol, XLogP of 9.35, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126148077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).