5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol

C23H17BrN2O2 — CID 2844865

IUPAC5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
SMILESCc1ccc2oc(-c3ccc(/N=C/C=Cc4cccc(Br)c4)cc3O)nc2c1
InChIInChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(12-15)26-23(28-22)19-9-8-18(14-21(19)27)25-11-3-5-16-4-2-6-17(24)13-16/h2-14,27H,1H3/b5-3?,25-11+
InChIKeyBLBZXMWJVARIRS-OLVMJTTBSA-N
MW433.31 g/mol
LogP6.69
Rot. Bonds4

About 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol

5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol (PubChem CID 2844865) has the molecular formula C23H17BrN2O2 and a molecular weight of 433.31 g/mol. Its IUPAC name is 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol.

Molecular Properties

Compound Name5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
PubChem CID2844865
Molecular FormulaC23H17BrN2O2
Molecular Weight433.31 g/mol
Exact Mass432.05
IUPAC Name5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
SMILESCc1ccc2oc(-c3ccc(/N=C/C=Cc4cccc(Br)c4)cc3O)nc2c1
InChIInChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(12-15)26-23(28-22)19-9-8-18(14-21(19)27)25-11-3-5-16-4-2-6-17(24)13-16/h2-14,27H,1H3/b5-3?,25-11+
InChIKeyBLBZXMWJVARIRS-OLVMJTTBSA-N
XLogP6.69
TPSA58.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.31
LogP ≤ 56.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3-bromophenyl)-N-[2-(3-bromophenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 3106128
3-(4-bromophenyl)-N-[4-(5-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-en-1-imine
CID 4038223
N-[3-(1,3-benzoxazol-2-yl)phenyl]-3-(3-bromophenyl)prop-2-en-1-imine
CID 2844858
4-[[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 171978597
2-(5-methyl-1,3-benzoxazol-2-yl)-5-[(2-nitrophenyl)methylideneamino]phenol
CID 4094828
tetrakis(2-(5-methyl-1,3-benzoxazol-2-yl)phenol);zirconium
CID 173044170
(E)-3-(4-chlorophenyl)-N-[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]prop-2-en-1-imine
CID 2246476
2-bromo-6-[[4-hydroxy-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]-4-methylphenol
CID 135556340
N-[3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]-1-phenylmethanimine
CID 555899
4-bromo-2-[[2-(2-methylphenyl)-1,3-benzoxazol-5-yl]iminomethyl]phenol
CID 1125948
4-[(3,4-dichlorophenyl)methylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol
CID 4002391
2-[[2-(4-bromophenyl)-1,3-benzoxazol-5-yl]iminomethyl]-4-methylphenol
CID 3503119

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The IUPAC name of 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol (CID 2844865) is 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol.
What is the SMILES notation for 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The canonical SMILES for 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol is Cc1ccc2oc(-c3ccc(/N=C/C=Cc4cccc(Br)c4)cc3O)nc2c1.
What is the InChIKey of 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
The InChIKey is BLBZXMWJVARIRS-OLVMJTTBSA-N. The full InChI is InChI=1S/C23H17BrN2O2/c1-15-7-10-22-20(12-15)26-23(28-22)19-9-8-18(14-21(19)27)25-11-3-5-16-4-2-6-17(24)13-16/h2-14,27H,1H3/b5-3?,25-11+.
What are the key properties of 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol?
5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol has a molecular weight of 433.31 g/mol, XLogP of 6.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(3-bromophenyl)prop-2-enylideneamino]-2-(5-methyl-1,3-benzoxazol-2-yl)phenol is sourced from PubChem (CID 2844865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).