[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate

C25H23BrO6 — CID 17151537

IUPAC[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C25H23BrO6/c1-2-14-30-23-13-10-19(26)17-22(23)25(28)32-21-11-8-18(9-12-21)24(27)31-16-15-29-20-6-4-3-5-7-20/h3-13,17H,2,14-16H2,1H3
InChIKeyDCNKBLJFGYWPMQ-UHFFFAOYSA-N
MW499.36 g/mol
LogP5.69
Rot. Bonds10

About [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate

[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate (PubChem CID 17151537) has the molecular formula C25H23BrO6 and a molecular weight of 499.36 g/mol. Its IUPAC name is [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate.

Molecular Properties

Compound Name[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
PubChem CID17151537
Molecular FormulaC25H23BrO6
Molecular Weight499.36 g/mol
Exact Mass498.07
IUPAC Name[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate
SMILESCCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C25H23BrO6/c1-2-14-30-23-13-10-19(26)17-22(23)25(28)32-21-11-8-18(9-12-21)24(27)31-16-15-29-20-6-4-3-5-7-20/h3-13,17H,2,14-16H2,1H3
InChIKeyDCNKBLJFGYWPMQ-UHFFFAOYSA-N
XLogP5.69
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.36
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl) 5-bromo-2-propoxybenzoate
CID 23012710
4-[5-bromo-2-(2-methoxyethoxy)benzoyl]oxybenzoic acid
CID 54854392
[3-(2-phenylethoxycarbonyl)phenyl] 5-bromo-2-ethoxybenzoate
CID 17162315
(3,5-dimethylphenyl) 5-bromo-2-propoxybenzoate
CID 23012701
[4-(3-phenylpropoxycarbonyl)phenyl] 5-bromo-2-propan-2-yloxybenzoate
CID 17138040
[4-(2-phenoxyethoxycarbonyl)phenyl] 4-(2-methoxyethoxy)benzoate
CID 17151540
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
(2-methylphenyl) 5-bromo-2-propoxybenzoate
CID 23012690
[4-(propanoylamino)phenyl] 5-bromo-2-propoxybenzoate
CID 17087303
2-(2-fluoroprop-2-enoyloxy)ethyl 2-propoxy-5-[4-(4-propoxybenzoyl)oxybenzoyl]oxybenzoate
CID 58895419
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-propoxybenzoate
CID 17161878
(2-amino-5-bromophenyl)-(4-propoxyphenyl)methanone
CID 82704223

Frequently Asked Questions

What is the IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate?
The IUPAC name of [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate (CID 17151537) is [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate.
What is the SMILES notation for [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate?
The canonical SMILES for [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate is CCCOc1ccc(Br)cc1C(=O)Oc1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate?
The InChIKey is DCNKBLJFGYWPMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrO6/c1-2-14-30-23-13-10-19(26)17-22(23)25(28)32-21-11-8-18(9-12-21)24(27)31-16-15-29-20-6-4-3-5-7-20/h3-13,17H,2,14-16H2,1H3.
What are the key properties of [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate?
[4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate has a molecular weight of 499.36 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-phenoxyethoxycarbonyl)phenyl] 5-bromo-2-propoxybenzoate is sourced from PubChem (CID 17151537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).