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

C24H20BrNO5 — CID 164824274

IUPAC[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(Br)cc(/C=N/c3ccc(O)cc3)cc2OC)cc1
InChIInChI=1S/C24H20BrNO5/c1-29-20-10-3-16(4-11-20)5-12-23(28)31-24-21(25)13-17(14-22(24)30-2)15-26-18-6-8-19(27)9-7-18/h3-15,27H,1-2H3/b12-5+,26-15+
InChIKeyBQEKWOGSOCAABB-CXRGBQLBSA-N
MW482.33 g/mol
LogP5.54
Rot. Bonds7

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

[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 164824274) has the molecular formula C24H20BrNO5 and a molecular weight of 482.33 g/mol. Its IUPAC name is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
PubChem CID164824274
Molecular FormulaC24H20BrNO5
Molecular Weight482.33 g/mol
Exact Mass481.05
IUPAC Name[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(/C=C/C(=O)Oc2c(Br)cc(/C=N/c3ccc(O)cc3)cc2OC)cc1
InChIInChI=1S/C24H20BrNO5/c1-29-20-10-3-16(4-11-20)5-12-23(28)31-24-21(25)13-17(14-22(24)30-2)15-26-18-6-8-19(27)9-7-18/h3-15,27H,1-2H3/b12-5+,26-15+
InChIKeyBQEKWOGSOCAABB-CXRGBQLBSA-N
XLogP5.54
TPSA77.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.33
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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] 3-phenylprop-2-enoate
CID 164824176
[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
4-[[4-[(E)-3-(4-bromophenyl)prop-2-enoyl]oxy-3-chloro-5-methoxyphenyl]methylideneamino]benzoic acid
CID 164824115
4-[[3-methoxy-4-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]oxyphenyl]methylideneamino]benzoic acid
CID 164824283
4-[[4-[(E)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 136693653
3-bromo-2-methoxy-5-[(4-methoxyphenyl)iminomethyl]phenol
CID 71417095
4-[[4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]iminomethyl]phenol
CID 174598754
methyl 3-[4-[(4-hydroxyphenyl)methylideneamino]phenyl]prop-2-enoate
CID 170307380
[2-bromo-4-[(E)-hydroxyiminomethyl]-6-methoxyphenyl] 3-(3-bromophenyl)prop-2-enoate
CID 174233928
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
5-[(3-bromo-4,5-dimethoxyphenyl)methylideneamino]-2-hydroxybenzoic acid
CID 50885112

Frequently Asked Questions

What is the IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate (CID 164824274) is [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(/C=C/C(=O)Oc2c(Br)cc(/C=N/c3ccc(O)cc3)cc2OC)cc1.
What is the InChIKey of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is BQEKWOGSOCAABB-CXRGBQLBSA-N. The full InChI is InChI=1S/C24H20BrNO5/c1-29-20-10-3-16(4-11-20)5-12-23(28)31-24-21(25)13-17(14-22(24)30-2)15-26-18-6-8-19(27)9-7-18/h3-15,27H,1-2H3/b12-5+,26-15+.
What are the key properties of [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate?
[2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 482.33 g/mol, XLogP of 5.54, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-bromo-4-[(4-hydroxyphenyl)iminomethyl]-6-methoxyphenyl] (E)-3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 164824274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).