[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate

C25H23BrO5 — CID 17162308

IUPAC[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H23BrO5/c1-2-14-29-23-12-11-20(17-22(23)26)25(28)31-21-10-6-9-19(16-21)24(27)30-15-13-18-7-4-3-5-8-18/h3-12,16-17H,2,13-15H2,1H3
InChIKeyYRMQDPSHIWKUDA-UHFFFAOYSA-N
MW483.36 g/mol
LogP5.86
Rot. Bonds9

About [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate

[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (PubChem CID 17162308) has the molecular formula C25H23BrO5 and a molecular weight of 483.36 g/mol. Its IUPAC name is [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate.

Molecular Properties

Compound Name[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
PubChem CID17162308
Molecular FormulaC25H23BrO5
Molecular Weight483.36 g/mol
Exact Mass482.07
IUPAC Name[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
SMILESCCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1Br
InChIInChI=1S/C25H23BrO5/c1-2-14-29-23-12-11-20(17-22(23)26)25(28)31-21-10-6-9-19(16-21)24(27)30-15-13-18-7-4-3-5-8-18/h3-12,16-17H,2,13-15H2,1H3
InChIKeyYRMQDPSHIWKUDA-UHFFFAOYSA-N
XLogP5.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.36
LogP ≤ 55.86
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-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
[2-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17200288
[4-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-(2-methoxyethoxy)benzoate
CID 17143186
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
CID 17169693
(4-benzoylphenyl) 3-bromo-4-propoxybenzoate
CID 43910954
2-phenylethyl 3-[4-(2-phenylethoxy)benzoyl]oxybenzoate
CID 17162299
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
[3-(2-phenylethoxycarbonyl)phenyl] 3-(2-phenoxyethoxy)benzoate
CID 17162297
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
4-[3-bromo-4-(2-phenylethoxy)benzoyl]oxybenzoic acid
CID 54854543
(4-phenylphenyl) 3-bromo-4-propoxybenzoate
CID 23012635

Frequently Asked Questions

What is the IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The IUPAC name of [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate (CID 17162308) is [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate.
What is the SMILES notation for [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The canonical SMILES for [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate is CCCOc1ccc(C(=O)Oc2cccc(C(=O)OCCc3ccccc3)c2)cc1Br.
What is the InChIKey of [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
The InChIKey is YRMQDPSHIWKUDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO5/c1-2-14-29-23-12-11-20(17-22(23)26)25(28)31-21-10-6-9-19(16-21)24(27)30-15-13-18-7-4-3-5-8-18/h3-12,16-17H,2,13-15H2,1H3.
What are the key properties of [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate?
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate has a molecular weight of 483.36 g/mol, XLogP of 5.86, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate is sourced from PubChem (CID 17162308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).