3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride

C21H17ClO5 — CID 102596241

IUPAC3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1cc(Oc2ccc(CO)cc2)cc(Oc2ccc(CO)cc2)c1
InChIInChI=1S/C21H17ClO5/c22-21(25)16-9-19(26-17-5-1-14(12-23)2-6-17)11-20(10-16)27-18-7-3-15(13-24)4-8-18/h1-11,23-24H,12-13H2
InChIKeyGJBBWPRIKRDBJT-UHFFFAOYSA-N
MW384.82 g/mol
LogP4.63
Rot. Bonds7

About 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride

3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride (PubChem CID 102596241) has the molecular formula C21H17ClO5 and a molecular weight of 384.82 g/mol. Its IUPAC name is 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride.

Molecular Properties

Compound Name3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride
PubChem CID102596241
Molecular FormulaC21H17ClO5
Molecular Weight384.82 g/mol
Exact Mass384.08
IUPAC Name3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride
SMILESO=C(Cl)c1cc(Oc2ccc(CO)cc2)cc(Oc2ccc(CO)cc2)c1
InChIInChI=1S/C21H17ClO5/c22-21(25)16-9-19(26-17-5-1-14(12-23)2-6-17)11-20(10-16)27-18-7-3-15(13-24)4-8-18/h1-11,23-24H,12-13H2
InChIKeyGJBBWPRIKRDBJT-UHFFFAOYSA-N
XLogP4.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.82
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride?
The IUPAC name of 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride (CID 102596241) is 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride.
What is the SMILES notation for 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride?
The canonical SMILES for 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride is O=C(Cl)c1cc(Oc2ccc(CO)cc2)cc(Oc2ccc(CO)cc2)c1.
What is the InChIKey of 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride?
The InChIKey is GJBBWPRIKRDBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClO5/c22-21(25)16-9-19(26-17-5-1-14(12-23)2-6-17)11-20(10-16)27-18-7-3-15(13-24)4-8-18/h1-11,23-24H,12-13H2.
What are the key properties of 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride?
3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride has a molecular weight of 384.82 g/mol, XLogP of 4.63, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(hydroxymethyl)phenoxy]benzoyl chloride is sourced from PubChem (CID 102596241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).