2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole

C23H20Br2N2O3 — CID 141114585

IUPAC2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole
SMILESBrc1ccccc1COc1ccc(CN2CN=CO2)cc1OCc1ccccc1Br
InChIInChI=1S/C23H20Br2N2O3/c24-20-7-3-1-5-18(20)13-28-22-10-9-17(12-27-15-26-16-30-27)11-23(22)29-14-19-6-2-4-8-21(19)25/h1-11,16H,12-15H2
InChIKeyGIMLOMRLMUAJAT-UHFFFAOYSA-N
MW532.23 g/mol
LogP6.10
Rot. Bonds8

About 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole

2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole (PubChem CID 141114585) has the molecular formula C23H20Br2N2O3 and a molecular weight of 532.23 g/mol. Its IUPAC name is 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole.

Molecular Properties

Compound Name2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole
PubChem CID141114585
Molecular FormulaC23H20Br2N2O3
Molecular Weight532.23 g/mol
Exact Mass529.98
IUPAC Name2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole
SMILESBrc1ccccc1COc1ccc(CN2CN=CO2)cc1OCc1ccccc1Br
InChIInChI=1S/C23H20Br2N2O3/c24-20-7-3-1-5-18(20)13-28-22-10-9-17(12-27-15-26-16-30-27)11-23(22)29-14-19-6-2-4-8-21(19)25/h1-11,16H,12-15H2
InChIKeyGIMLOMRLMUAJAT-UHFFFAOYSA-N
XLogP6.10
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.23
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 28555321
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[4-[(2-bromophenyl)methoxy]-3-fluorophenyl]methanamine
CID 82828276
3-bromo-4-[(2-bromophenyl)methoxy]aniline
CID 82827730
1-[(2-bromophenyl)methoxy]-4-chloro-2-fluorobenzene
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3-bromo-8-[(2-bromophenyl)methoxy]quinolin-5-amine
CID 106949907
4-(bromomethyl)-1-[(2-bromophenyl)methoxy]-2-nitrobenzene
CID 43141649
4-[(2-bromophenyl)methoxy]-2-chloroquinoline
CID 42597758
(1S)-1-[5-bromo-2-[(2-bromophenyl)methoxy]phenyl]ethanol
CID 55189545
4-[(2-bromophenyl)methoxy]pyridin-3-amine
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[4-[(2-bromophenyl)methoxy]-3-nitrophenyl]methanol
CID 43137760

Frequently Asked Questions

What is the IUPAC name of 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole?
The IUPAC name of 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole (CID 141114585) is 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole.
What is the SMILES notation for 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole?
The canonical SMILES for 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole is Brc1ccccc1COc1ccc(CN2CN=CO2)cc1OCc1ccccc1Br.
What is the InChIKey of 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole?
The InChIKey is GIMLOMRLMUAJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Br2N2O3/c24-20-7-3-1-5-18(20)13-28-22-10-9-17(12-27-15-26-16-30-27)11-23(22)29-14-19-6-2-4-8-21(19)25/h1-11,16H,12-15H2.
What are the key properties of 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole?
2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole has a molecular weight of 532.23 g/mol, XLogP of 6.10, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3,4-bis[(2-bromophenyl)methoxy]phenyl]methyl]-3H-1,2,4-oxadiazole is sourced from PubChem (CID 141114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).