[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate

C23H18BrNO5 — CID 135906566

IUPAC[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate
SMILESCOc1ccc(O)c(/C=N/c2ccc(OC(=O)CC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H18BrNO5/c1-29-20-10-11-21(26)16(12-20)14-25-18-6-8-19(9-7-18)30-23(28)13-22(27)15-2-4-17(24)5-3-15/h2-12,14,26H,13H2,1H3/b25-14+
InChIKeyFYLPHZMETMWGMZ-AFUMVMLFSA-N
MW468.30 g/mol
LogP5.09
Rot. Bonds7

About [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate

[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate (PubChem CID 135906566) has the molecular formula C23H18BrNO5 and a molecular weight of 468.30 g/mol. Its IUPAC name is [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate.

Molecular Properties

Compound Name[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate
PubChem CID135906566
Molecular FormulaC23H18BrNO5
Molecular Weight468.30 g/mol
Exact Mass467.04
IUPAC Name[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate
SMILESCOc1ccc(O)c(/C=N/c2ccc(OC(=O)CC(=O)c3ccc(Br)cc3)cc2)c1
InChIInChI=1S/C23H18BrNO5/c1-29-20-10-11-21(26)16(12-20)14-25-18-6-8-19(9-7-18)30-23(28)13-22(27)15-2-4-17(24)5-3-15/h2-12,14,26H,13H2,1H3/b25-14+
InChIKeyFYLPHZMETMWGMZ-AFUMVMLFSA-N
XLogP5.09
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.30
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]-phenylmethanone
CID 177256442
dimethyl 5-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595457
4-methoxy-2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 135681255
1-[3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl]ethanone
CID 135595395
3-[(2-hydroxy-5-methoxyphenyl)methylideneamino]-N-methylbenzamide
CID 135758537
4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzonitrile
CID 1040051
2-[(E)-[(4-bromophenyl)hydrazinylidene]methyl]-4-methoxyphenol
CID 135606976
4-methoxy-2-[(4-phenylmethoxyphenyl)iminomethyl]phenol
CID 135787695
2-(4-bromoanilino)-N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]acetamide
CID 135678709
dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595464
N-[2-[(5-bromo-2-hydroxyphenyl)methylideneamino]-4-methoxyphenyl]acetamide
CID 1204500
methyl 3-[4-(4-bromophenoxy)phenyl]-3-oxopropanoate
CID 166949210

Frequently Asked Questions

What is the IUPAC name of [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate?
The IUPAC name of [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate (CID 135906566) is [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate.
What is the SMILES notation for [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate?
The canonical SMILES for [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate is COc1ccc(O)c(/C=N/c2ccc(OC(=O)CC(=O)c3ccc(Br)cc3)cc2)c1.
What is the InChIKey of [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate?
The InChIKey is FYLPHZMETMWGMZ-AFUMVMLFSA-N. The full InChI is InChI=1S/C23H18BrNO5/c1-29-20-10-11-21(26)16(12-20)14-25-18-6-8-19(9-7-18)30-23(28)13-22(27)15-2-4-17(24)5-3-15/h2-12,14,26H,13H2,1H3/b25-14+.
What are the key properties of [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate?
[4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate has a molecular weight of 468.30 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-hydroxy-5-methoxyphenyl)methylideneamino]phenyl] 3-(4-bromophenyl)-3-oxopropanoate is sourced from PubChem (CID 135906566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).