2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid

C14H15BrO5 — CID 134640830

IUPAC2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
SMILESCCOC(=O)c1cc(CC(=O)O)ccc1C(=O)CCBr
InChIInChI=1S/C14H15BrO5/c1-2-20-14(19)11-7-9(8-13(17)18)3-4-10(11)12(16)5-6-15/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyUOCLQYSJKRGNAU-UHFFFAOYSA-N
MW343.17 g/mol
LogP2.46
Rot. Bonds7

About 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid

2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid (PubChem CID 134640830) has the molecular formula C14H15BrO5 and a molecular weight of 343.17 g/mol. Its IUPAC name is 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
PubChem CID134640830
Molecular FormulaC14H15BrO5
Molecular Weight343.17 g/mol
Exact Mass342.01
IUPAC Name2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid
SMILESCCOC(=O)c1cc(CC(=O)O)ccc1C(=O)CCBr
InChIInChI=1S/C14H15BrO5/c1-2-20-14(19)11-7-9(8-13(17)18)3-4-10(11)12(16)5-6-15/h3-4,7H,2,5-6,8H2,1H3,(H,17,18)
InChIKeyUOCLQYSJKRGNAU-UHFFFAOYSA-N
XLogP2.46
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.17
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-bromo-2-(3-bromopropanoyl)benzoate
CID 134633526
2-(4-ethoxycarbonyl-3-hydroxyphenyl)acetic acid
CID 21261764
2-(3-ethoxycarbonyl-4-hydrazinylphenyl)acetic acid
CID 134640848
ethyl 2-[3-bromo-4-(3-bromopropanoyl)phenyl]acetate
CID 134632852
ethyl 3-(3-bromopropanoyl)-2-fluorobenzoate
CID 134642030
methyl 5-(bromomethyl)-2-(3-bromopropanoyl)benzoate
CID 134649888
5-(3-bromo-2-oxopropyl)-2-ethoxycarbonylbenzoic acid
CID 134641855
2-(2-ethoxycarbonyl-4-ethylbenzoyl)oxyacetic acid
CID 101299981
2-(2-ethoxycarbonyl-5-ethylbenzoyl)oxyacetic acid
CID 101299980
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
2-[2-(3-bromopropanoyl)-5-methylphenyl]acetic acid
CID 118825121
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid?
The IUPAC name of 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid (CID 134640830) is 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid.
What is the SMILES notation for 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid?
The canonical SMILES for 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid is CCOC(=O)c1cc(CC(=O)O)ccc1C(=O)CCBr.
What is the InChIKey of 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid?
The InChIKey is UOCLQYSJKRGNAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO5/c1-2-20-14(19)11-7-9(8-13(17)18)3-4-10(11)12(16)5-6-15/h3-4,7H,2,5-6,8H2,1H3,(H,17,18).
What are the key properties of 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid?
2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid has a molecular weight of 343.17 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropanoyl)-3-ethoxycarbonylphenyl]acetic acid is sourced from PubChem (CID 134640830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).