[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate

C23H18BrNO4 — CID 164824176

IUPAC[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-28-21-14-17(15-25-18-8-10-19(26)11-9-18)13-20(24)23(21)29-22(27)12-7-16-5-3-2-4-6-16/h2-15,26H,1H3/b12-7?,25-15+
InChIKeyUQUSYCOKNBXGSE-CUEKMFHUSA-N
MW452.30 g/mol
LogP5.53
Rot. Bonds6

About [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate

[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate (PubChem CID 164824176) has the molecular formula C23H18BrNO4 and a molecular weight of 452.30 g/mol. Its IUPAC name is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate.

Molecular Properties

Compound Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
PubChem CID164824176
Molecular FormulaC23H18BrNO4
Molecular Weight452.30 g/mol
Exact Mass451.04
IUPAC Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate
SMILESCOc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1ccccc1
InChIInChI=1S/C23H18BrNO4/c1-28-21-14-17(15-25-18-8-10-19(26)11-9-18)13-20(24)23(21)29-22(27)12-7-16-5-3-2-4-6-16/h2-15,26H,1H3/b12-7?,25-15+
InChIKeyUQUSYCOKNBXGSE-CUEKMFHUSA-N
XLogP5.53
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 164824274
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-(3-chlorophenyl)prop-2-enoate
CID 174233941
[2-chloro-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(3-bromophenyl)prop-2-enoate
CID 164824240
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
[2-chloro-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] (E)-3-phenylprop-2-enoate
CID 174233950
4-[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 136693653
4-[[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 174598754
5-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885112
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
(3,4,5-trimethoxyphenyl) 3-phenylprop-2-enoate
CID 71323634
1-(3-bromo-4-ethoxy-5-methoxyphenyl)-N-phenylmethanimine
CID 50885405

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate?
The IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate (CID 164824176) is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate.
What is the SMILES notation for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate?
The canonical SMILES for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate is COc1cc(/C=N/c2ccc(O)cc2)cc(Br)c1OC(=O)C=Cc1ccccc1.
What is the InChIKey of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate?
The InChIKey is UQUSYCOKNBXGSE-CUEKMFHUSA-N. The full InChI is InChI=1S/C23H18BrNO4/c1-28-21-14-17(15-25-18-8-10-19(26)11-9-18)13-20(24)23(21)29-22(27)12-7-16-5-3-2-4-6-16/h2-15,26H,1H3/b12-7?,25-15+.
What are the key properties of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate?
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate has a molecular weight of 452.30 g/mol, XLogP of 5.53, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] 3-phenylprop-2-enoate is sourced from PubChem (CID 164824176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).