3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

C22H14Br2N2O — CID 3106128

IUPAC3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESBrc1cccc(C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1
InChIInChI=1S/C22H14Br2N2O/c23-17-7-1-4-15(12-17)5-3-11-25-19-9-10-21-20(14-19)26-22(27-21)16-6-2-8-18(24)13-16/h1-14H/b5-3?,25-11+
InChIKeyJTQMYERLAXGYRH-OLVMJTTBSA-N
MW482.18 g/mol
LogP7.44
Rot. Bonds4

About 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine

3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (PubChem CID 3106128) has the molecular formula C22H14Br2N2O and a molecular weight of 482.18 g/mol. Its IUPAC name is 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.

Molecular Properties

Compound Name3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
PubChem CID3106128
Molecular FormulaC22H14Br2N2O
Molecular Weight482.18 g/mol
Exact Mass479.95
IUPAC Name3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
SMILESBrc1cccc(C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1
InChIInChI=1S/C22H14Br2N2O/c23-17-7-1-4-15(12-17)5-3-11-25-19-9-10-21-20(14-19)26-22(27-21)16-6-2-8-18(24)13-16/h1-14H/b5-3?,25-11+
InChIKeyJTQMYERLAXGYRH-OLVMJTTBSA-N
XLogP7.44
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.18
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-bromophenyl)prop-2-en-1-imine
CID 2844858
5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 2844865
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(4-bromophenyl)prop-2-en-1-imine
CID 2833245
3-(4-bromo-3-nitrophenyl)-N-[2-(3-methoxyphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4209525
3-(4-chlorophenyl)-N-[2-(4-chlorophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 4320438
2,4-dibromo-6-[[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]benzene-1,3-diol
CID 2265686
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
N,N-dimethyl-4-[5-[3-(3-nitrophenyl)prop-2-enylideneamino]-1,3-benzoxazol-2-yl]aniline
CID 4551622
N-[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]-3-(2,4-dichlorophenyl)prop-2-en-1-imine
CID 2833260
2-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]-1-(diaminomethylidene)guanidine
CID 168602329
(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2246476
N-[2-(4-fluorophenyl)-1,3-benzoxazol-5-yl]-3-(2-nitrophenyl)prop-2-en-1-imine
CID 3096684

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The IUPAC name of 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine (CID 3106128) is 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine.
What is the SMILES notation for 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The canonical SMILES for 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is Brc1cccc(C=C/C=N/c2ccc3oc(-c4cccc(Br)c4)nc3c2)c1.
What is the InChIKey of 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
The InChIKey is JTQMYERLAXGYRH-OLVMJTTBSA-N. The full InChI is InChI=1S/C22H14Br2N2O/c23-17-7-1-4-15(12-17)5-3-11-25-19-9-10-21-20(14-19)26-22(27-21)16-6-2-8-18(24)13-16/h1-14H/b5-3?,25-11+.
What are the key properties of 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine?
3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine has a molecular weight of 482.18 g/mol, XLogP of 7.44, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine is sourced from PubChem (CID 3106128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).