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

C14H15BrO6 — CID 134642364

IUPAC2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1cc(C(=O)CCBr)ccc1C(O)C(=O)O
InChIInChI=1S/C14H15BrO6/c1-2-21-14(20)10-7-8(11(16)5-6-15)3-4-9(10)12(17)13(18)19/h3-4,7,12,17H,2,5-6H2,1H3,(H,18,19)
InChIKeyVRWSJMFMRMBAPY-UHFFFAOYSA-N
MW359.17 g/mol
LogP1.95
Rot. Bonds7

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

2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid (PubChem CID 134642364) has the molecular formula C14H15BrO6 and a molecular weight of 359.17 g/mol. Its IUPAC name is 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
PubChem CID134642364
Molecular FormulaC14H15BrO6
Molecular Weight359.17 g/mol
Exact Mass358.01
IUPAC Name2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid
SMILESCCOC(=O)c1cc(C(=O)CCBr)ccc1C(O)C(=O)O
InChIInChI=1S/C14H15BrO6/c1-2-21-14(20)10-7-8(11(16)5-6-15)3-4-9(10)12(17)13(18)19/h3-4,7,12,17H,2,5-6H2,1H3,(H,18,19)
InChIKeyVRWSJMFMRMBAPY-UHFFFAOYSA-N
XLogP1.95
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.17
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(3-bromopropanoyl)-2-fluorobenzoate
CID 134645095
2-[4-(3-bromopropanoyl)-2-sulfanylphenyl]-2-hydroxyacetic acid
CID 134657534
2-[5-(3-bromopropanoyl)-2-hydroxyphenyl]-2-hydroxyacetic acid
CID 135741133
2-[2-(3-bromopropanoyl)-4-methoxyphenyl]-2-hydroxyacetic acid
CID 118830781
ethyl 4-(3-bromopropanoyl)-2-nitrobenzoate
CID 134644325
2-[2-(3-bromo-2-oxopropyl)-4-ethoxycarbonylphenyl]-2-hydroxyacetic acid
CID 134640741
ethyl 4-(3-bromopropanoyl)-3-(difluoromethyl)benzoate
CID 134643943
2-[5-(3-bromopropanoyl)-2-(difluoromethoxy)phenyl]-2-hydroxyacetic acid
CID 134656604
ethyl 4-(3-bromopropanoyl)-3-ethoxybenzoate
CID 134642950
4-(1-bromo-2-oxopropyl)-3-ethoxycarbonylbenzoic acid
CID 134642453
ethyl 3-(3-bromopropanoyl)-2-methylbenzoate
CID 134632561
ethyl 4-(difluoromethyl)-3-propanoylbenzoate
CID 134644741

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The IUPAC name of 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid (CID 134642364) is 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid.
What is the SMILES notation for 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The canonical SMILES for 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid is CCOC(=O)c1cc(C(=O)CCBr)ccc1C(O)C(=O)O.
What is the InChIKey of 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
The InChIKey is VRWSJMFMRMBAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrO6/c1-2-21-14(20)10-7-8(11(16)5-6-15)3-4-9(10)12(17)13(18)19/h3-4,7,12,17H,2,5-6H2,1H3,(H,18,19).
What are the key properties of 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid?
2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid has a molecular weight of 359.17 g/mol, XLogP of 1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-bromopropanoyl)-2-ethoxycarbonylphenyl]-2-hydroxyacetic acid is sourced from PubChem (CID 134642364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).