3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid

C17H23BrO7 — CID 174451976

IUPAC3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
SMILESCCCCCCOc1cc(C(=O)O)c(C(=O)O)c(Br)c1OCC(C)O
InChIInChI=1S/C17H23BrO7/c1-3-4-5-6-7-24-12-8-11(16(20)21)13(17(22)23)14(18)15(12)25-9-10(2)19/h8,10,19H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHCOGUNYATKISEL-UHFFFAOYSA-N
MW419.27 g/mol
LogP3.56
Rot. Bonds11

About 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid

3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid (PubChem CID 174451976) has the molecular formula C17H23BrO7 and a molecular weight of 419.27 g/mol. Its IUPAC name is 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid.

Molecular Properties

Compound Name3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
PubChem CID174451976
Molecular FormulaC17H23BrO7
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC Name3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid
SMILESCCCCCCOc1cc(C(=O)O)c(C(=O)O)c(Br)c1OCC(C)O
InChIInChI=1S/C17H23BrO7/c1-3-4-5-6-7-24-12-8-11(16(20)21)13(17(22)23)14(18)15(12)25-9-10(2)19/h8,10,19H,3-7,9H2,1-2H3,(H,20,21)(H,22,23)
InChIKeyHCOGUNYATKISEL-UHFFFAOYSA-N
XLogP3.56
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-hydroxy-4-octoxyphthalic acid
CID 174451963
2,5-dipentoxyterephthalic acid;dihydrochloride
CID 70289838
1-bromo-4-pentoxynaphthalene-2-carboxylic acid
CID 19363375
4,6-di(undecoxy)benzene-1,3-dicarboxylic acid
CID 101148089
5-bromo-2-nonoxybenzoic acid
CID 43129492
3-bromo-5-hydroxy-4-propoxyphthalic acid
CID 174437487
3,4,5-tri(dotriacontoxy)benzoic acid
CID 175251089
2,5-didodecoxybenzoic acid
CID 168826367
5-methyl-2-nonoxybenzoic acid
CID 63463067
3,4,5-tributoxy-2-(2,3,4-tributoxy-6-carboxyphenyl)benzoic acid
CID 88855796
2-octadecoxyterephthalic acid
CID 142668937
2,3,4-tribromo-6-hydroxy-5-nonoxybenzoic acid
CID 87860190

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid?
The IUPAC name of 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid (CID 174451976) is 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid.
What is the SMILES notation for 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid?
The canonical SMILES for 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid is CCCCCCOc1cc(C(=O)O)c(C(=O)O)c(Br)c1OCC(C)O.
What is the InChIKey of 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid?
The InChIKey is HCOGUNYATKISEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrO7/c1-3-4-5-6-7-24-12-8-11(16(20)21)13(17(22)23)14(18)15(12)25-9-10(2)19/h8,10,19H,3-7,9H2,1-2H3,(H,20,21)(H,22,23).
What are the key properties of 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid?
3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid has a molecular weight of 419.27 g/mol, XLogP of 3.56, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-hexoxy-4-(2-hydroxypropoxy)phthalic acid is sourced from PubChem (CID 174451976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).