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

C34H27BrN2O3 — CID 126346783

IUPAC2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C34H27BrN2O3/c1-22-4-11-26(12-5-22)32-29(19-36)34(40-33(32)27-13-6-23(2)7-14-27)37-20-25-10-17-30(31(18-25)38-3)39-21-24-8-15-28(35)16-9-24/h4-18,20H,21H2,1-3H3
InChIKeyAGBZMGBSSIDIPZ-UHFFFAOYSA-N
MW591.51 g/mol
LogP9.20
Rot. Bonds8

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

2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126346783) has the molecular formula C34H27BrN2O3 and a molecular weight of 591.51 g/mol. Its IUPAC name is 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126346783
Molecular FormulaC34H27BrN2O3
Molecular Weight591.51 g/mol
Exact Mass590.12
IUPAC Name2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)ccc1OCc1ccc(Br)cc1
InChIInChI=1S/C34H27BrN2O3/c1-22-4-11-26(12-5-22)32-29(19-36)34(40-33(32)27-13-6-23(2)7-14-27)37-20-25-10-17-30(31(18-25)38-3)39-21-24-8-15-28(35)16-9-24/h4-18,20H,21H2,1-3H3
InChIKeyAGBZMGBSSIDIPZ-UHFFFAOYSA-N
XLogP9.20
TPSA67.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.51
LogP ≤ 59.20
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-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126149375
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126369539
2-[[3-ethoxy-4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126347735
2-[[2-[(4-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126362742
2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488
1-[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]-N-(4-methoxyphenyl)methanimine
CID 126218213
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-(4-bromophenyl)-N-[(E)-[3-methoxy-4-[(4-methylphenyl)methoxy]phenyl]methylideneamino]acetamide
CID 19061546
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-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126346783) is 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is COc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)ccc1OCc1ccc(Br)cc1.
What is the InChIKey of 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is AGBZMGBSSIDIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN2O3/c1-22-4-11-26(12-5-22)32-29(19-36)34(40-33(32)27-13-6-23(2)7-14-27)37-20-25-10-17-30(31(18-25)38-3)39-21-24-8-15-28(35)16-9-24/h4-18,20H,21H2,1-3H3.
What are the key properties of 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 591.51 g/mol, XLogP of 9.20, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126346783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).