4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

C22H18BrNO4 — CID 126192828

IUPAC4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/c2cccc(Br)c2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18BrNO4/c1-27-20-7-2-4-17(13-24-19-6-3-5-18(23)12-19)21(20)28-14-15-8-10-16(11-9-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)/b24-13+
InChIKeyDZCBEBSQQQBTDK-ZMOGYAJESA-N
MW440.29 g/mol
LogP5.49
Rot. Bonds7

About 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid

4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (PubChem CID 126192828) has the molecular formula C22H18BrNO4 and a molecular weight of 440.29 g/mol. Its IUPAC name is 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
PubChem CID126192828
Molecular FormulaC22H18BrNO4
Molecular Weight440.29 g/mol
Exact Mass439.04
IUPAC Name4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
SMILESCOc1cccc(/C=N/c2cccc(Br)c2)c1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18BrNO4/c1-27-20-7-2-4-17(13-24-19-6-3-5-18(23)12-19)21(20)28-14-15-8-10-16(11-9-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)/b24-13+
InChIKeyDZCBEBSQQQBTDK-ZMOGYAJESA-N
XLogP5.49
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.29
LogP ≤ 55.49
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

4-[[2-[(4-carboxyphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193715
4-[[2-[(4-bromo-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193545
3-[[2-[(4-carboxyphenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4-chlorobenzoic acid
CID 126193417
4-[[2-[(5-chloro-2-methylphenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193499
(2S)-2-[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]propanoic acid
CID 126236940
4-[[2-methoxy-6-[(2-methoxycarbonylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126192850
4-[[2-methoxy-6-[(3-methoxycarbonyl-2-methylphenyl)iminomethyl]phenoxy]methyl]benzoic acid
CID 126194604
4-[[2-[(Z)-(carbamothioylhydrazinylidene)methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193703
4-[[2-methoxy-6-[(Z)-(naphthalene-2-carbonylhydrazinylidene)methyl]phenoxy]methyl]benzoic acid
CID 126193155
4-[[2-[(E)-[(4-iodo-3-methoxybenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126193213
4-[[2-[[6-bromo-2-[(2S)-butan-2-yl]-4-oxoquinazolin-3-yl]iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126330911
4-[[2-[(Z)-[(4-chlorobenzoyl)hydrazinylidene]methyl]-6-methoxyphenoxy]methyl]benzoic acid
CID 126190416

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid (CID 126192828) is 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is COc1cccc(/C=N/c2cccc(Br)c2)c1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
The InChIKey is DZCBEBSQQQBTDK-ZMOGYAJESA-N. The full InChI is InChI=1S/C22H18BrNO4/c1-27-20-7-2-4-17(13-24-19-6-3-5-18(23)12-19)21(20)28-14-15-8-10-16(11-9-15)22(25)26/h2-13H,14H2,1H3,(H,25,26)/b24-13+.
What are the key properties of 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid?
4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid has a molecular weight of 440.29 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(3-bromophenyl)iminomethyl]-6-methoxyphenoxy]methyl]benzoic acid is sourced from PubChem (CID 126192828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).