4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione

C12H11ClO5 — CID 171894548

IUPAC4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(O)C(O)CCCl
InChIInChI=1S/C12H11ClO5/c13-5-4-8(14)10(15)6-2-1-3-7-9(6)12(17)18-11(7)16/h1-3,8,10,14-15H,4-5H2
InChIKeyBAXCQKAPXHXYOF-UHFFFAOYSA-N
MW270.67 g/mol
LogP1.02
Rot. Bonds4

About 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione

4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione (PubChem CID 171894548) has the molecular formula C12H11ClO5 and a molecular weight of 270.67 g/mol. Its IUPAC name is 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione.

Molecular Properties

Compound Name4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
PubChem CID171894548
Molecular FormulaC12H11ClO5
Molecular Weight270.67 g/mol
Exact Mass270.03
IUPAC Name4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione
SMILESO=C1OC(=O)c2c1cccc2C(O)C(O)CCCl
InChIInChI=1S/C12H11ClO5/c13-5-4-8(14)10(15)6-2-1-3-7-9(6)12(17)18-11(7)16/h1-3,8,10,14-15H,4-5H2
InChIKeyBAXCQKAPXHXYOF-UHFFFAOYSA-N
XLogP1.02
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.67
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-[1,2-dihydroxy-4-(methylamino)butyl]-2-benzofuran-1,3-dione
CID 171890965
methyl 4-(1,3-dioxo-2-benzofuran-4-yl)-3,4-dihydroxybutanoate
CID 171896338
4-chloro-1-naphthalen-1-ylbutane-1,2-diol
CID 171893987
4-chloro-1-(8-chloronaphthalen-1-yl)butane-1,2-diol
CID 171894527
2-(4-chloro-1,2-dihydroxybutyl)benzamide
CID 171894927
4-chloro-1-[3-(hydroxymethyl)-2-methylphenyl]butane-1,2-diol
CID 171893749
4-chloro-1-[2-(2-hydroxyethyl)phenyl]butane-1,2-diol
CID 171893748
4-[(1,3-dioxo-2-benzofuran-4-yl)sulfanyl]-2-benzofuran-1,3-dione
CID 54066898
1-(2-amino-4-hydroxyphenyl)-4-chlorobutane-1,2-diol
CID 171893574
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzoic acid
CID 171894379
3-(4-chloro-1,2-dihydroxybutyl)-2,6-difluorobenzaldehyde
CID 171894152
4-chloro-1-(2-methoxy-3-pyridinyl)butane-1,2-diol
CID 171893593

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione?
The IUPAC name of 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione (CID 171894548) is 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione.
What is the SMILES notation for 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione?
The canonical SMILES for 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione is O=C1OC(=O)c2c1cccc2C(O)C(O)CCCl.
What is the InChIKey of 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione?
The InChIKey is BAXCQKAPXHXYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO5/c13-5-4-8(14)10(15)6-2-1-3-7-9(6)12(17)18-11(7)16/h1-3,8,10,14-15H,4-5H2.
What are the key properties of 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione?
4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione has a molecular weight of 270.67 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-1,2-dihydroxybutyl)-2-benzofuran-1,3-dione is sourced from PubChem (CID 171894548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).