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

C24H21BrO5 — CID 17162315

IUPAC[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C24H21BrO5/c1-2-28-22-12-11-19(25)16-21(22)24(27)30-20-10-6-9-18(15-20)23(26)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3
InChIKeyFBVLVNLMSBEEAY-UHFFFAOYSA-N
MW469.33 g/mol
LogP5.47
Rot. Bonds8

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

[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate (PubChem CID 17162315) has the molecular formula C24H21BrO5 and a molecular weight of 469.33 g/mol. Its IUPAC name is [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate.

Molecular Properties

Compound Name[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
PubChem CID17162315
Molecular FormulaC24H21BrO5
Molecular Weight469.33 g/mol
Exact Mass468.06
IUPAC Name[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
SMILESCCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1
InChIInChI=1S/C24H21BrO5/c1-2-28-22-12-11-19(25)16-21(22)24(27)30-20-10-6-9-18(15-20)23(26)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3
InChIKeyFBVLVNLMSBEEAY-UHFFFAOYSA-N
XLogP5.47
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.33
LogP ≤ 55.47
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-methoxybenzoate
CID 17162331
[3-(2-phenylethoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17162277
3-(5-bromo-2-ethoxybenzoyl)oxybenzoic acid
CID 54855265
[3-(3-phenylpropoxycarbonyl)phenyl] 2-ethoxybenzoate
CID 17161444
[3-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17161490
3-phenylpropyl 5-bromo-2-ethoxybenzoate
CID 23012843
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
[3-(propanoylamino)phenyl] 5-bromo-2-(2-phenylethoxy)benzoate
CID 17073264
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
CID 17151537
ethyl 5-bromo-2-(3-ethoxybenzoyl)oxybenzoate
CID 17343287

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate?
The IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate (CID 17162315) is [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate.
What is the SMILES notation for [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate?
The canonical SMILES for [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate is CCOc1ccc(Br)cc1C(=O)Oc1cccc(C(=O)OCCc2ccccc2)c1.
What is the InChIKey of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate?
The InChIKey is FBVLVNLMSBEEAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrO5/c1-2-28-22-12-11-19(25)16-21(22)24(27)30-20-10-6-9-18(15-20)23(26)29-14-13-17-7-4-3-5-8-17/h3-12,15-16H,2,13-14H2,1H3.
What are the key properties of [3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate?
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate has a molecular weight of 469.33 g/mol, XLogP of 5.47, 8 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-ethoxybenzoate is sourced from PubChem (CID 17162315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).