(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate

C22H25BrO5 — CID 17169693

IUPAC(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C22H25BrO5/c1-4-11-27-21(24)16-6-5-7-18(13-16)28-22(25)17-8-9-20(19(23)14-17)26-12-10-15(2)3/h5-9,13-15H,4,10-12H2,1-3H3
InChIKeyPDCQIFNGTGJCJL-UHFFFAOYSA-N
MW449.34 g/mol
LogP5.66
Rot. Bonds9

About (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate

(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate (PubChem CID 17169693) has the molecular formula C22H25BrO5 and a molecular weight of 449.34 g/mol. Its IUPAC name is (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
PubChem CID17169693
Molecular FormulaC22H25BrO5
Molecular Weight449.34 g/mol
Exact Mass448.09
IUPAC Name(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate
SMILESCCCOC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1
InChIInChI=1S/C22H25BrO5/c1-4-11-27-21(24)16-6-5-7-18(13-16)28-22(25)17-8-9-20(19(23)14-17)26-12-10-15(2)3/h5-9,13-15H,4,10-12H2,1-3H3
InChIKeyPDCQIFNGTGJCJL-UHFFFAOYSA-N
XLogP5.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.34
LogP ≤ 55.66
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-methylbutyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793284
[4-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(3-methylbutoxy)benzoate
CID 17151533
[3-(2-phenylethoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17162308
[3-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17171237
[4-(2-methylpropoxycarbonyl)phenyl] 3-bromo-4-propoxybenzoate
CID 17149639
3-methylbutyl 3-bromo-4-ethoxybenzoate
CID 54793263
(3-propoxycarbonylphenyl) 3-propan-2-yloxybenzoate
CID 17169726
[3-(2-phenoxyethoxycarbonyl)phenyl] 3-bromo-4-(2-phenylethoxy)benzoate
CID 17161901
benzyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793286
(3-propoxycarbonylphenyl) 3-ethoxybenzoate
CID 17169687
prop-2-enyl 3-bromo-4-(3-methylbutoxy)benzoate
CID 54793288
propyl 3-(4-butoxybenzoyl)oxybenzoate
CID 17169670

Frequently Asked Questions

What is the IUPAC name of (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The IUPAC name of (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate (CID 17169693) is (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The canonical SMILES for (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate is CCCOC(=O)c1cccc(OC(=O)c2ccc(OCCC(C)C)c(Br)c2)c1.
What is the InChIKey of (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
The InChIKey is PDCQIFNGTGJCJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrO5/c1-4-11-27-21(24)16-6-5-7-18(13-16)28-22(25)17-8-9-20(19(23)14-17)26-12-10-15(2)3/h5-9,13-15H,4,10-12H2,1-3H3.
What are the key properties of (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate?
(3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate has a molecular weight of 449.34 g/mol, XLogP of 5.66, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-propoxycarbonylphenyl) 3-bromo-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 17169693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).