phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate

C21H16BrClO3 — CID 58493337

IUPACphenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(Cl)c(Br)cc(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C21H16BrClO3/c1-14-19(21(24)26-16-10-6-3-7-11-16)18(12-17(22)20(14)23)25-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3
InChIKeyPSQFAYOOAWVQBS-UHFFFAOYSA-N
MW431.71 g/mol
LogP6.21
Rot. Bonds5

About phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate

phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate (PubChem CID 58493337) has the molecular formula C21H16BrClO3 and a molecular weight of 431.71 g/mol. Its IUPAC name is phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
PubChem CID58493337
Molecular FormulaC21H16BrClO3
Molecular Weight431.71 g/mol
Exact Mass430.00
IUPAC Namephenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
SMILESCc1c(Cl)c(Br)cc(OCc2ccccc2)c1C(=O)Oc1ccccc1
InChIInChI=1S/C21H16BrClO3/c1-14-19(21(24)26-16-10-6-3-7-11-16)18(12-17(22)20(14)23)25-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3
InChIKeyPSQFAYOOAWVQBS-UHFFFAOYSA-N
XLogP6.21
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.71
LogP ≤ 56.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
1-bromo-2-methyl-4,5-bis(phenylmethoxy)benzene
CID 135397184
phenyl 3-methoxy-2-methyl-6-phenylmethoxy-4-(1-pyrrolidin-1-ylethyl)benzoate
CID 126664130
phosphanyl 3-bromo-4-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126585934
6-bromo-2-chloro-3-phenylmethoxybenzoic acid
CID 146035320
phenyl 4-bromo-6-butoxy-2-methyl-3-(trifluoromethoxy)benzoate
CID 88581829
1-(2-bromo-3-chloro-4-fluoro-6-phenylmethoxyphenyl)ethanone
CID 157299083
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 58493299
2-bromo-5-methyl-4-phenylmethoxybenzoic acid
CID 151110927

Frequently Asked Questions

What is the IUPAC name of phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate (CID 58493337) is phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate is Cc1c(Cl)c(Br)cc(OCc2ccccc2)c1C(=O)Oc1ccccc1.
What is the InChIKey of phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is PSQFAYOOAWVQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrClO3/c1-14-19(21(24)26-16-10-6-3-7-11-16)18(12-17(22)20(14)23)25-13-15-8-4-2-5-9-15/h2-12H,13H2,1H3.
What are the key properties of phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate?
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 431.71 g/mol, XLogP of 6.21, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 58493337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).