5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid

C22H17ClO4 — CID 71545998

IUPAC5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO4/c23-15-10-11-20-18(13-15)17(21(27-20)22(24)25)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25)
InChIKeyDFAAJPMWSDOXJL-UHFFFAOYSA-N
MW380.83 g/mol
LogP5.95
Rot. Bonds6

About 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid

5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid (PubChem CID 71545998) has the molecular formula C22H17ClO4 and a molecular weight of 380.83 g/mol. Its IUPAC name is 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid
PubChem CID71545998
Molecular FormulaC22H17ClO4
Molecular Weight380.83 g/mol
Exact Mass380.08
IUPAC Name5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid
SMILESO=C(O)c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12
InChIInChI=1S/C22H17ClO4/c23-15-10-11-20-18(13-15)17(21(27-20)22(24)25)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25)
InChIKeyDFAAJPMWSDOXJL-UHFFFAOYSA-N
XLogP5.95
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.83
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid?
The IUPAC name of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid (CID 71545998) is 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid is O=C(O)c1oc2ccc(Cl)cc2c1CCCOc1cccc2ccccc12.
What is the InChIKey of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid?
The InChIKey is DFAAJPMWSDOXJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClO4/c23-15-10-11-20-18(13-15)17(21(27-20)22(24)25)8-4-12-26-19-9-3-6-14-5-1-2-7-16(14)19/h1-3,5-7,9-11,13H,4,8,12H2,(H,24,25).
What are the key properties of 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid?
5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid has a molecular weight of 380.83 g/mol, XLogP of 5.95, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(3-naphthalen-1-yloxypropyl)-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 71545998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).