3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid

C14H18BrNO5 — CID 43627087

IUPAC3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCC(=O)N(C)CC
InChIInChI=1S/C14H18BrNO5/c1-4-16(3)12(17)8-21-13-10(15)6-9(14(18)19)7-11(13)20-5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyTVVXBIXAMOTGNQ-UHFFFAOYSA-N
MW360.20 g/mol
LogP2.40
Rot. Bonds7

About 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid

3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid (PubChem CID 43627087) has the molecular formula C14H18BrNO5 and a molecular weight of 360.20 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
PubChem CID43627087
Molecular FormulaC14H18BrNO5
Molecular Weight360.20 g/mol
Exact Mass359.04
IUPAC Name3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid
SMILESCCOc1cc(C(=O)O)cc(Br)c1OCC(=O)N(C)CC
InChIInChI=1S/C14H18BrNO5/c1-4-16(3)12(17)8-21-13-10(15)6-9(14(18)19)7-11(13)20-5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19)
InChIKeyTVVXBIXAMOTGNQ-UHFFFAOYSA-N
XLogP2.40
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.20
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]-5-methoxybenzoic acid
CID 43622520
3-bromo-5-ethoxy-4-(2-methoxyethoxy)benzoic acid
CID 43627109
3-bromo-5-ethoxy-4-(2-hydroxy-2-methylpropoxy)benzoic acid
CID 60886297
3-bromo-5-ethoxy-4-propan-2-yloxybenzoic acid
CID 8706851
3-bromo-5-ethoxy-4-[1-(ethylamino)-1-oxopropan-2-yl]oxybenzoic acid
CID 43627113
3-bromo-4-[(4-bromothiophen-2-yl)methoxy]-5-ethoxybenzoic acid
CID 63529529
3,5-dibromo-4-(2-ethoxy-2-oxoethoxy)benzoic acid
CID 103694206
3-[2-[ethyl(methyl)amino]-2-oxoethoxy]-4-methylbenzoic acid
CID 61379950
3,5-dibromo-4-(ethoxymethoxy)benzoic acid
CID 107738656
3-bromo-4-cyclopentyloxy-5-ethoxybenzoic acid
CID 43627080
2-[4-(2-aminopropyl)-2,6-dibromophenoxy]-N-ethyl-N-methylacetamide
CID 107739825
3-bromo-5-ethoxy-4-(1,2,4-oxadiazol-3-ylmethoxy)benzoic acid
CID 43627104

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The IUPAC name of 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid (CID 43627087) is 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The canonical SMILES for 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid is CCOc1cc(C(=O)O)cc(Br)c1OCC(=O)N(C)CC.
What is the InChIKey of 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
The InChIKey is TVVXBIXAMOTGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO5/c1-4-16(3)12(17)8-21-13-10(15)6-9(14(18)19)7-11(13)20-5-2/h6-7H,4-5,8H2,1-3H3,(H,18,19).
What are the key properties of 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid?
3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid has a molecular weight of 360.20 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[2-[ethyl(methyl)amino]-2-oxoethoxy]benzoic acid is sourced from PubChem (CID 43627087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).