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

C33H24Br2N2O3 — CID 126149375

IUPAC2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCCOc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C33H24Br2N2O3/c1-2-38-29-18-23(17-28(35)32(29)39-21-22-13-15-26(34)16-14-22)20-37-33-27(19-36)30(24-9-5-3-6-10-24)31(40-33)25-11-7-4-8-12-25/h3-18,20H,2,21H2,1H3
InChIKeyMVQPXIVOMLJFFF-UHFFFAOYSA-N
MW656.37 g/mol
LogP9.74
Rot. Bonds9

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

2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 126149375) has the molecular formula C33H24Br2N2O3 and a molecular weight of 656.37 g/mol. Its IUPAC name is 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID126149375
Molecular FormulaC33H24Br2N2O3
Molecular Weight656.37 g/mol
Exact Mass654.02
IUPAC Name2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCCOc1cc(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc(Br)c1OCc1ccc(Br)cc1
InChIInChI=1S/C33H24Br2N2O3/c1-2-38-29-18-23(17-28(35)32(29)39-21-22-13-15-26(34)16-14-22)20-37-33-27(19-36)30(24-9-5-3-6-10-24)31(40-33)25-11-7-4-8-12-25/h3-18,20H,2,21H2,1H3
InChIKeyMVQPXIVOMLJFFF-UHFFFAOYSA-N
XLogP9.74
TPSA67.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.37
LogP ≤ 59.74
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-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126148077
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate
CID 91322901
1-[3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]-N-phenylmethanimine
CID 126214929
2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126347735
1-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-phenylmethanimine
CID 126219541
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137073142
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
1-(3-bromo-5-ethoxy-4-phenylmethoxyphenyl)-N-(2,3-dimethylphenyl)methanimine
CID 126214078
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
1-[4-[(4-bromophenyl)methoxy]-3-chloro-5-ethoxyphenyl]-N-(4-phenoxyphenyl)methanimine
CID 126221350
N-[(E)-[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-2,2-diphenylacetamide
CID 126396799

Frequently Asked Questions

What is the IUPAC name of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 126149375) is 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is CCOc1cc(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-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is MVQPXIVOMLJFFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H24Br2N2O3/c1-2-38-29-18-23(17-28(35)32(29)39-21-22-13-15-26(34)16-14-22)20-37-33-27(19-36)30(24-9-5-3-6-10-24)31(40-33)25-11-7-4-8-12-25/h3-18,20H,2,21H2,1H3.
What are the key properties of 2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 656.37 g/mol, XLogP of 9.74, 9 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-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 126149375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).