[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate

C23H19BrO5 — CID 17162331

IUPAC[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
SMILESCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H19BrO5/c1-27-21-11-10-18(24)15-20(21)23(26)29-19-9-5-8-17(14-19)22(25)28-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3
InChIKeyQLYWACFGXSOSCI-UHFFFAOYSA-N
MW455.30 g/mol
LogP5.08
Rot. Bonds7

About [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate (PubChem CID 17162331) has the molecular formula C23H19BrO5 and a molecular weight of 455.30 g/mol. Its IUPAC name is [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate.

Molecular Properties

Compound Name[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
PubChem CID17162331
Molecular FormulaC23H19BrO5
Molecular Weight455.30 g/mol
Exact Mass454.04
IUPAC Name[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
SMILESCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C23H19BrO5/c1-27-21-11-10-18(24)15-20(21)23(26)29-19-9-5-8-17(14-19)22(25)28-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3
InChIKeyQLYWACFGXSOSCI-UHFFFAOYSA-N
XLogP5.08
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.30
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
[3-(2-methylpropoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate
CID 17171240
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate (CID 17162331) is [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate.
What is the SMILES notation for [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The canonical SMILES for [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate is COc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
The InChIKey is QLYWACFGXSOSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19BrO5/c1-27-21-11-10-18(24)15-20(21)23(26)29-19-9-5-8-17(14-19)22(25)28-13-12-16-6-3-2-4-7-16/h2-11,14-15H,12-13H2,1H3.
What are the key properties of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate?
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate has a molecular weight of 455.30 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-methoxybenzoate is sourced from PubChem (CID 17162331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).