5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride

C21H16BrClO3 — CID 77174849

IUPAC5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrClO3/c22-18-11-17(21(23)24)19(25-13-15-7-3-1-4-8-15)12-20(18)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyFMHAKBRRLBRXRM-UHFFFAOYSA-N
MW431.71 g/mol
LogP5.99
Rot. Bonds7

About 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride

5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride (PubChem CID 77174849) has the molecular formula C21H16BrClO3 and a molecular weight of 431.71 g/mol. Its IUPAC name is 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride.

Molecular Properties

Compound Name5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
PubChem CID77174849
Molecular FormulaC21H16BrClO3
Molecular Weight431.71 g/mol
Exact Mass430.00
IUPAC Name5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride
SMILESO=C(Cl)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1
InChIInChI=1S/C21H16BrClO3/c22-18-11-17(21(23)24)19(25-13-15-7-3-1-4-8-15)12-20(18)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2
InChIKeyFMHAKBRRLBRXRM-UHFFFAOYSA-N
XLogP5.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-phenylmethoxybenzoyl chloride
CID 10999355
5-methoxy-4-(3-methoxypropoxy)-2-phenylmethoxybenzoyl chloride
CID 146330375
2,5-bis(phenylmethoxy)benzene-1,4-dicarbohydrazide
CID 155221310
[5-bromo-2,4-bis(phenylmethoxy)phenyl]-(1,3-dihydroisoindol-2-yl)methanone;5-bromo-2-methyl-4-phenylmethoxybenzoic acid
CID 159783229
methyl 5-bromo-2-ethoxy-4-phenylmethoxybenzoate;methyl 5-cyclopropyl-2-ethoxy-4-phenylmethoxybenzoate
CID 159523524
[3-bromo-4,5-bis(phenylmethoxy)phenyl]methanol
CID 10431016
2-bromo-5-phenylmethoxybenzoic acid
CID 15891190
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927
(4-bromo-2-ethyl-5-phenylmethoxyphenyl) methanesulfonate
CID 54569256
benzyl 4-bromo-5-fluoro-2-phenylmethoxybenzoate
CID 122458122
6-bromo-1,1,4,4-tetramethyl-7-phenylmethoxy-2,3-dihydronaphthalene
CID 22345420
3-bromo-4-phenylmethoxybenzohydrazide
CID 54793170

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride?
The IUPAC name of 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride (CID 77174849) is 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride.
What is the SMILES notation for 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride?
The canonical SMILES for 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride is O=C(Cl)c1cc(Br)c(OCc2ccccc2)cc1OCc1ccccc1.
What is the InChIKey of 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride?
The InChIKey is FMHAKBRRLBRXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO3/c22-18-11-17(21(23)24)19(25-13-15-7-3-1-4-8-15)12-20(18)26-14-16-9-5-2-6-10-16/h1-12H,13-14H2.
What are the key properties of 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride?
5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride has a molecular weight of 431.71 g/mol, XLogP of 5.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,4-bis(phenylmethoxy)benzoyl chloride is sourced from PubChem (CID 77174849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).