2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde

C45H39BrN2O4 — CID 159083533

IUPAC2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
SMILESC.CN(c1ccccc1)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.CNc1ccccc1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1
InChIInChI=1S/C22H17NO2.C15H9BrO2.C7H9N.CH4/c1-23(19-5-3-2-4-6-19)20-11-9-17(10-12-20)22-14-18-8-7-16(15-24)13-21(18)25-22;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15;1-8-7-5-3-2-4-6-7;/h2-15H,1H3;1-9H;2-6,8H,1H3;1H4
InChIKeyKBDRNOMUAHMEMD-UHFFFAOYSA-N
MW751.72 g/mol
LogP12.72
Rot. Bonds7

About 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde

2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde (PubChem CID 159083533) has the molecular formula C45H39BrN2O4 and a molecular weight of 751.72 g/mol. Its IUPAC name is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde.

Molecular Properties

Compound Name2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
PubChem CID159083533
Molecular FormulaC45H39BrN2O4
Molecular Weight751.72 g/mol
Exact Mass750.21
IUPAC Name2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde
SMILESC.CN(c1ccccc1)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.CNc1ccccc1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1
InChIInChI=1S/C22H17NO2.C15H9BrO2.C7H9N.CH4/c1-23(19-5-3-2-4-6-19)20-11-9-17(10-12-20)22-14-18-8-7-16(15-24)13-21(18)25-22;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15;1-8-7-5-3-2-4-6-7;/h2-15H,1H3;1-9H;2-6,8H,1H3;1H4
InChIKeyKBDRNOMUAHMEMD-UHFFFAOYSA-N
XLogP12.72
TPSA75.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500751.72
LogP ≤ 512.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;[4-(N-phenylanilino)phenyl]boronic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 158252401
4-[6-(N-phenylanilino)-1-benzofuran-2-yl]benzaldehyde
CID 129115838
2-[5-[4-(N-phenylanilino)phenyl]thiophen-2-yl]-1-benzofuran-6-carbaldehyde
CID 147855025
2-(4-tert-butylphenyl)-1-benzofuran-6-carbaldehyde
CID 129115921
2-isocyanoacetonitrile;2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-carbaldehyde;2-[[2-[4-(N-phenylanilino)phenyl]-1-benzofuran-6-yl]methylidene]propanedinitrile
CID 162074899
4-N-(4-bromophenyl)-1-N,4-N-dimethylbenzene-1,4-diamine
CID 117029083
2-cyanoacetic acid;(Z)-2-cyano-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-enoic acid;2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-carbaldehyde
CID 161332351
1-N,4-N-dimethyl-4-N-phenylbenzene-1,4-diamine
CID 57314003
N-methyl-4-[6-[(2-methylpropan-2-yl)oxy]-1-benzofuran-2-yl]aniline
CID 146640131
4-(6-butoxy-1-benzofuran-2-yl)benzaldehyde
CID 59595900
(Z)-2-(methyliminomethyl)-3-[2-[4-[4-(N-phenylanilino)phenyl]phenyl]-1-benzofuran-6-yl]prop-2-en-1-ol
CID 153392928
4-(1-benzofuran-2-yl)-N,N-diphenylaniline
CID 139080403

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The IUPAC name of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde (CID 159083533) is 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde.
What is the SMILES notation for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The canonical SMILES for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde is C.CN(c1ccccc1)c1ccc(-c2cc3ccc(C=O)cc3o2)cc1.CNc1ccccc1.O=Cc1ccc2cc(-c3ccc(Br)cc3)oc2c1.
What is the InChIKey of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
The InChIKey is KBDRNOMUAHMEMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO2.C15H9BrO2.C7H9N.CH4/c1-23(19-5-3-2-4-6-19)20-11-9-17(10-12-20)22-14-18-8-7-16(15-24)13-21(18)25-22;16-13-5-3-11(4-6-13)15-8-12-2-1-10(9-17)7-14(12)18-15;1-8-7-5-3-2-4-6-7;/h2-15H,1H3;1-9H;2-6,8H,1H3;1H4.
What are the key properties of 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde?
2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde has a molecular weight of 751.72 g/mol, XLogP of 12.72, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-1-benzofuran-6-carbaldehyde;methane;N-methylaniline;2-[4-(N-methylanilino)phenyl]-1-benzofuran-6-carbaldehyde is sourced from PubChem (CID 159083533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).