4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid

C15H11BrCl2O3 — CID 107661535

IUPAC4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H11BrCl2O3/c1-8-4-9(15(19)20)2-3-10(8)7-21-14-6-12(17)11(16)5-13(14)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyOZISQWDLQRXPND-UHFFFAOYSA-N
MW390.06 g/mol
LogP5.34
Rot. Bonds4

About 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid

4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid (PubChem CID 107661535) has the molecular formula C15H11BrCl2O3 and a molecular weight of 390.06 g/mol. Its IUPAC name is 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
PubChem CID107661535
Molecular FormulaC15H11BrCl2O3
Molecular Weight390.06 g/mol
Exact Mass387.93
IUPAC Name4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1COc1cc(Cl)c(Br)cc1Cl
InChIInChI=1S/C15H11BrCl2O3/c1-8-4-9(15(19)20)2-3-10(8)7-21-14-6-12(17)11(16)5-13(14)18/h2-6H,7H2,1H3,(H,19,20)
InChIKeyOZISQWDLQRXPND-UHFFFAOYSA-N
XLogP5.34
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.06
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-[(4-bromo-2,5-dichlorophenoxy)methyl]-4-fluorobenzoic acid
CID 107654987
4-[(4-bromo-2-methylphenoxy)methyl]-3-methylbenzoic acid
CID 114485775
3-bromo-4-[(4-bromo-2-chlorophenoxy)methyl]benzoic acid
CID 102765413
4-bromo-3-[(2-methylphenyl)methoxy]benzoic acid
CID 114103815
4-[(2-bromo-4-chlorophenoxy)methyl]-3-chlorobenzoic acid
CID 102670133
4-[(2-bromo-4-fluorophenyl)methoxy]-3-methylbenzoic acid
CID 107673708
3-bromo-4-[(2,5-dimethylphenyl)methoxy]benzoic acid
CID 45447581
3-bromo-4-[(3-chloro-2-fluorophenoxy)methyl]benzoic acid
CID 102765626
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-chlorobenzenecarboximidamide
CID 107658546
3-amino-4-(4-bromo-2,5-dichlorophenoxy)benzoic acid
CID 107659943
4-[(4-ethylphenoxy)methyl]-3-methylbenzoic acid
CID 114485685
3-bromo-4-[(2-chloro-5-fluorophenyl)methoxy]benzoic acid
CID 102616213

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid?
The IUPAC name of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid (CID 107661535) is 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid.
What is the SMILES notation for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid?
The canonical SMILES for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1COc1cc(Cl)c(Br)cc1Cl.
What is the InChIKey of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid?
The InChIKey is OZISQWDLQRXPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11BrCl2O3/c1-8-4-9(15(19)20)2-3-10(8)7-21-14-6-12(17)11(16)5-13(14)18/h2-6H,7H2,1H3,(H,19,20).
What are the key properties of 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid?
4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid has a molecular weight of 390.06 g/mol, XLogP of 5.34, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-2,5-dichlorophenoxy)methyl]-3-methylbenzoic acid is sourced from PubChem (CID 107661535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).