(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate

C22H15BrCl2O4 — CID 23013347

IUPAC(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H15BrCl2O4/c23-18-11-15(6-7-20(18)28-9-8-14-4-2-1-3-5-14)22(27)29-21-16(13-26)10-17(24)12-19(21)25/h1-7,10-13H,8-9H2
InChIKeyHDYUQSXEODKZJA-UHFFFAOYSA-N
MW494.17 g/mol
LogP6.41
Rot. Bonds7

About (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate

(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate (PubChem CID 23013347) has the molecular formula C22H15BrCl2O4 and a molecular weight of 494.17 g/mol. Its IUPAC name is (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate.

Molecular Properties

Compound Name(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
PubChem CID23013347
Molecular FormulaC22H15BrCl2O4
Molecular Weight494.17 g/mol
Exact Mass491.95
IUPAC Name(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate
SMILESO=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc(OCCc2ccccc2)c(Br)c1
InChIInChI=1S/C22H15BrCl2O4/c23-18-11-15(6-7-20(18)28-9-8-14-4-2-1-3-5-14)22(27)29-21-16(13-26)10-17(24)12-19(21)25/h1-7,10-13H,8-9H2
InChIKeyHDYUQSXEODKZJA-UHFFFAOYSA-N
XLogP6.41
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.17
LogP ≤ 56.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,5-dichloro-2-(2-phenylethoxy)benzaldehyde
CID 18353665
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
(2,4-dichloro-6-formylphenyl) 2-(2-bromo-4-phenylphenoxy)acetate
CID 23012598
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
(2-bromo-4,6-dichlorophenyl) benzoate
CID 23010908
methyl 3-bromo-4-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 23012301
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
3-bromo-N-phenyl-4-(2-phenylethoxy)benzamide
CID 17072648
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
(2-formyl-6-methoxyphenyl) 3-bromo-4-butoxybenzoate
CID 23012226

Frequently Asked Questions

What is the IUPAC name of (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate?
The IUPAC name of (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate (CID 23013347) is (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate.
What is the SMILES notation for (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate?
The canonical SMILES for (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate is O=Cc1cc(Cl)cc(Cl)c1OC(=O)c1ccc(OCCc2ccccc2)c(Br)c1.
What is the InChIKey of (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate?
The InChIKey is HDYUQSXEODKZJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrCl2O4/c23-18-11-15(6-7-20(18)28-9-8-14-4-2-1-3-5-14)22(27)29-21-16(13-26)10-17(24)12-19(21)25/h1-7,10-13H,8-9H2.
What are the key properties of (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate?
(2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate has a molecular weight of 494.17 g/mol, XLogP of 6.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichloro-6-formylphenyl) 3-bromo-4-(2-phenylethoxy)benzoate is sourced from PubChem (CID 23013347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).