phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate

C23H21BrO5 — CID 58493299

IUPACphenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(Br)c1CO
InChIInChI=1S/C23H21BrO5/c1-15-19(23(26)29-17-11-7-4-8-12-17)22(20(24)18(13-25)21(15)27-2)28-14-16-9-5-3-6-10-16/h3-12,25H,13-14H2,1-2H3
InChIKeyUFIKPVBRIPBWDR-UHFFFAOYSA-N
MW457.32 g/mol
LogP5.06
Rot. Bonds7

About phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate

phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate (PubChem CID 58493299) has the molecular formula C23H21BrO5 and a molecular weight of 457.32 g/mol. Its IUPAC name is phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate.

Molecular Properties

Compound Namephenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
PubChem CID58493299
Molecular FormulaC23H21BrO5
Molecular Weight457.32 g/mol
Exact Mass456.06
IUPAC Namephenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
SMILESCOc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(Br)c1CO
InChIInChI=1S/C23H21BrO5/c1-15-19(23(26)29-17-11-7-4-8-12-17)22(20(24)18(13-25)21(15)27-2)28-14-16-9-5-3-6-10-16/h3-12,25H,13-14H2,1-2H3
InChIKeyUFIKPVBRIPBWDR-UHFFFAOYSA-N
XLogP5.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.32
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-methoxy-2,5-dimethyl-6-phenylmethoxybenzoate
CID 88854777
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 121288056
phenyl 2-amino-6-bromo-5-methyl-3-phenylmethoxypyridine-4-carboxylate
CID 88567035
phenyl 7-methoxy-6-methyl-4-phenylmethoxy-2-propan-2-yl-1,3-dihydroisoindole-5-carboxylate
CID 58493255
phenyl 4-(1,3-dihydroxypropan-2-yl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 167335933
phenyl 4-bromo-5-iodo-2-methyl-6-phenylmethoxy-3-(trifluoromethyl)benzoate
CID 167335768
phenyl 4-formyl-3-methoxy-2-methyl-6-phenylmethoxybenzoate
CID 126598255
phenyl 4,5-bis(chloromethyl)-3-fluoro-2-methyl-6-phenylmethoxybenzoate
CID 58493226
phenyl 4-iodo-2,5-dimethyl-6-phenylmethoxy-3-(trifluoromethoxy)benzoate
CID 138509489
phenyl 3,5-difluoro-4-formyl-2-methyl-6-phenylmethoxybenzoate
CID 126596819
phenyl 3-fluoro-4-(2-hydroxybutyl)-2,5-dimethyl-6-phenylmethoxybenzoate
CID 121288066
phenyl 4-bromo-3-chloro-2-methyl-6-phenylmethoxybenzoate
CID 58493337

Frequently Asked Questions

What is the IUPAC name of phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The IUPAC name of phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate (CID 58493299) is phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate.
What is the SMILES notation for phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The canonical SMILES for phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate is COc1c(C)c(C(=O)Oc2ccccc2)c(OCc2ccccc2)c(Br)c1CO.
What is the InChIKey of phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
The InChIKey is UFIKPVBRIPBWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrO5/c1-15-19(23(26)29-17-11-7-4-8-12-17)22(20(24)18(13-25)21(15)27-2)28-14-16-9-5-3-6-10-16/h3-12,25H,13-14H2,1-2H3.
What are the key properties of phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate?
phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate has a molecular weight of 457.32 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for phenyl 5-bromo-4-(hydroxymethyl)-3-methoxy-2-methyl-6-phenylmethoxybenzoate is sourced from PubChem (CID 58493299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).