3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine

C27H20BrNO3 — CID 135003588

IUPAC3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine
SMILESCOc1ccc(/N=C2\OC(Oc3ccccc3)(c3ccccc3Br)c3ccccc32)cc1
InChIInChI=1S/C27H20BrNO3/c1-30-20-17-15-19(16-18-20)29-26-22-11-5-6-12-23(22)27(32-26,24-13-7-8-14-25(24)28)31-21-9-3-2-4-10-21/h2-18H,1H3/b29-26-
InChIKeyUPIHXFKECAUOBZ-WCTVFOPTSA-N
MW486.37 g/mol
LogP6.85
Rot. Bonds5

About 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine

3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine (PubChem CID 135003588) has the molecular formula C27H20BrNO3 and a molecular weight of 486.37 g/mol. Its IUPAC name is 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine.

Molecular Properties

Compound Name3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine
PubChem CID135003588
Molecular FormulaC27H20BrNO3
Molecular Weight486.37 g/mol
Exact Mass485.06
IUPAC Name3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine
SMILESCOc1ccc(/N=C2\OC(Oc3ccccc3)(c3ccccc3Br)c3ccccc32)cc1
InChIInChI=1S/C27H20BrNO3/c1-30-20-17-15-19(16-18-20)29-26-22-11-5-6-12-23(22)27(32-26,24-13-7-8-14-25(24)28)31-21-9-3-2-4-10-21/h2-18H,1H3/b29-26-
InChIKeyUPIHXFKECAUOBZ-WCTVFOPTSA-N
XLogP6.85
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.37
LogP ≤ 56.85
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

N-tert-butyl-3-phenoxy-3-phenyl-2-benzofuran-1-imine
CID 135002276
(3S)-3-(4-bromophenyl)-N-phenyl-3-(phenylselanylmethyl)-2-benzofuran-1-imine
CID 139193450
N-tert-butyl-5,6-dimethoxy-3-phenoxy-3-phenyl-2-benzofuran-1-imine
CID 135002530
2-(2-bromophenyl)-5-methoxy-1H-indole
CID 131887178
3-(4-bromophenyl)imino-2-(4-methoxyphenyl)inden-1-one
CID 2847560
anisole;1-bromo-4-(4-bromophenyl)benzene
CID 159969810
anisole;trihydrofluoride
CID 174796385
anisole;hydrochloride
CID 158800007
CID 172685187
CID 172685187
2'-bromo-7'-(4-methoxy-2-phenylphenyl)-9,9'-spirobi[fluorene]
CID 121482268
(3R)-3-(4-chlorophenyl)-3-phenoxy-2-benzofuran-1-one
CID 7407836
9,9-bis(4-methoxyphenyl)fluorene;ethane
CID 159536685

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine?
The IUPAC name of 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine (CID 135003588) is 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine.
What is the SMILES notation for 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine?
The canonical SMILES for 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine is COc1ccc(/N=C2\OC(Oc3ccccc3)(c3ccccc3Br)c3ccccc32)cc1.
What is the InChIKey of 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine?
The InChIKey is UPIHXFKECAUOBZ-WCTVFOPTSA-N. The full InChI is InChI=1S/C27H20BrNO3/c1-30-20-17-15-19(16-18-20)29-26-22-11-5-6-12-23(22)27(32-26,24-13-7-8-14-25(24)28)31-21-9-3-2-4-10-21/h2-18H,1H3/b29-26-.
What are the key properties of 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine?
3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine has a molecular weight of 486.37 g/mol, XLogP of 6.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromophenyl)-N-(4-methoxyphenyl)-3-phenoxy-2-benzofuran-1-imine is sourced from PubChem (CID 135003588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).