[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate

C22H17BrO4 — CID 17143087

IUPAC[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
SMILESO=C(OCCc1ccccc1)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H17BrO4/c23-20-9-5-4-8-19(20)22(25)27-18-12-10-17(11-13-18)21(24)26-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyPKHWTKURDPOLMW-UHFFFAOYSA-N
MW425.28 g/mol
LogP5.07
Rot. Bonds6

About [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate

[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate (PubChem CID 17143087) has the molecular formula C22H17BrO4 and a molecular weight of 425.28 g/mol. Its IUPAC name is [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
PubChem CID17143087
Molecular FormulaC22H17BrO4
Molecular Weight425.28 g/mol
Exact Mass424.03
IUPAC Name[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate
SMILESO=C(OCCc1ccccc1)c1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H17BrO4/c23-20-9-5-4-8-19(20)22(25)27-18-12-10-17(11-13-18)21(24)26-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2
InChIKeyPKHWTKURDPOLMW-UHFFFAOYSA-N
XLogP5.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.28
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(2-ethoxyethoxycarbonyl)phenyl] 2-bromobenzoate
CID 17160400
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
1-O-[2-(4-phenoxycarbonylbenzoyl)oxyethyl] 4-O-phenyl benzene-1,4-dicarboxylate
CID 154278572
2-(4-benzoyloxyphenyl)ethyl 6-benzoyloxynaphthalene-2-carboxylate
CID 142376943
2-phenylethyl 4-hydroxybenzoate
CID 11977778
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
2-methoxyethyl 4-benzoyloxybenzoate
CID 17162027
[3-(2-phenylethoxycarbonyl)phenyl] 2-methylbenzoate
CID 17162216
(4-iodophenyl) 2-bromobenzoate
CID 7924344
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
2-bromo-N'-[4-(2-phenylethoxy)benzoyl]benzohydrazide
CID 4956682
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate?
The IUPAC name of [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate (CID 17143087) is [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate?
The canonical SMILES for [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate is O=C(OCCc1ccccc1)c1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate?
The InChIKey is PKHWTKURDPOLMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrO4/c23-20-9-5-4-8-19(20)22(25)27-18-12-10-17(11-13-18)21(24)26-15-14-16-6-2-1-3-7-16/h1-13H,14-15H2.
What are the key properties of [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate?
[4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate has a molecular weight of 425.28 g/mol, XLogP of 5.07, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenylethoxycarbonyl)phenyl] 2-bromobenzoate is sourced from PubChem (CID 17143087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).